From ebd41bc07fc22f39a1a02de88f75bc0023203f53 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Sun, 28 Feb 2016 10:16:27 -0500
Subject: [PATCH] merge colvars updates as of feb 28th

---
 doc/PDF/colvars-refman-lammps.pdf       | Bin 632614 -> 529863 bytes
 lib/colvars/colvar.cpp                  | 185 +++--
 lib/colvars/colvar.h                    |  14 +-
 lib/colvars/colvaratoms.cpp             | 981 ++++++++++++++++--------
 lib/colvars/colvaratoms.h               | 319 +++++---
 lib/colvars/colvarcomp.cpp              |  17 +-
 lib/colvars/colvarcomp.h                |  44 ++
 lib/colvars/colvarcomp_angles.cpp       | 130 +++-
 lib/colvars/colvarcomp_rotations.cpp    |  12 -
 lib/colvars/colvargrid.cpp              |   3 +-
 lib/colvars/colvarmodule.cpp            |  52 +-
 lib/colvars/colvarmodule.h              |  24 +-
 lib/colvars/colvarparse.cpp             |  23 +-
 lib/colvars/colvarparse.h               |   1 +
 lib/colvars/colvarproxy.h               | 511 +++++++++---
 lib/colvars/colvarscript.cpp            |  71 +-
 lib/colvars/colvarscript.h              |   1 +
 src/USER-COLVARS/colvarproxy_lammps.cpp | 258 ++-----
 src/USER-COLVARS/colvarproxy_lammps.h   |  54 +-
 src/USER-COLVARS/fix_colvars.cpp        |  53 +-
 src/USER-COLVARS/fix_colvars.h          |  10 +-
 21 files changed, 1795 insertions(+), 968 deletions(-)

diff --git a/doc/PDF/colvars-refman-lammps.pdf b/doc/PDF/colvars-refman-lammps.pdf
index 34593547c70e84664b5e386015e40f5a6ea409a5..4f6f27a3667163c8b5caff8744d8e29d67bd27b1 100644
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D)!DH5

diff --git a/lib/colvars/colvar.cpp b/lib/colvars/colvar.cpp
index 158ff7a4f1..9788f3df95 100644
--- a/lib/colvars/colvar.cpp
+++ b/lib/colvars/colvar.cpp
@@ -112,22 +112,23 @@ colvar::colvar(std::string const &conf)
   initialize_components("distance vector",  "distanceVec",    distance_vec);
   initialize_components("Cartesian coordinates", "cartesian",  cartesian);
   initialize_components("distance vector "
-                         "direction",        "distanceDir",    distance_dir);
+                        "direction",        "distanceDir",    distance_dir);
   initialize_components("distance projection "
-                         "on an axis",       "distanceZ",      distance_z);
+                        "on an axis",       "distanceZ",      distance_z);
   initialize_components("distance projection "
-                         "on a plane",       "distanceXY",     distance_xy);
+                        "on a plane",       "distanceXY",     distance_xy);
   initialize_components("average distance weighted by inverse power",
-                         "distanceInv", distance_inv);
+                        "distanceInv", distance_inv);
   initialize_components("N1xN2-long vector of pairwise distances",
-                         "distancePairs", distance_pairs);
+                        "distancePairs", distance_pairs);
 
   initialize_components("coordination "
-                         "number",           "coordNum",       coordnum);
+                        "number",           "coordNum",       coordnum);
   initialize_components("self-coordination "
-                         "number",           "selfCoordNum",   selfcoordnum);
+                        "number",           "selfCoordNum",   selfcoordnum);
 
   initialize_components("angle",            "angle",          angle);
+  initialize_components("dipole angle",     "dipoleAngle",    dipole_angle);
   initialize_components("dihedral",         "dihedral",       dihedral);
 
   initialize_components("hydrogen bond",    "hBond",          h_bond);
@@ -136,13 +137,13 @@ colvar::colvar(std::string const &conf)
   initialize_components("alpha helix",      "alpha",          alpha_angles);
 
   initialize_components("dihedral principal "
-                         "component",        "dihedralPC",     dihedPC);
+                        "component",        "dihedralPC",     dihedPC);
 
   initialize_components("orientation",      "orientation",    orientation);
   initialize_components("orientation "
-                         "angle",            "orientationAngle",orientation_angle);
+                        "angle",            "orientationAngle",orientation_angle);
   initialize_components("orientation "
-                         "projection",       "orientationProj",orientation_proj);
+                        "projection",       "orientationProj",orientation_proj);
   initialize_components("tilt",             "tilt",           tilt);
   initialize_components("spin angle",       "spinAngle",      spin_angle);
 
@@ -151,17 +152,17 @@ colvar::colvar(std::string const &conf)
   //  initialize_components ("logarithm of MSD", "logmsd",         logmsd);
 
   initialize_components("radius of "
-                         "gyration",         "gyration",       gyration);
+                        "gyration",         "gyration",       gyration);
   initialize_components("moment of "
-                         "inertia",          "inertia",        inertia);
+                        "inertia",          "inertia",        inertia);
   initialize_components("moment of inertia around an axis",
-                                             "inertiaZ",       inertia_z);
+                        "inertiaZ",       inertia_z);
   initialize_components("eigenvector",      "eigenvector",    eigenvector);
 
   if (!cvcs.size()) {
     cvm::error("Error: no valid components were provided "
-                      "for this collective variable.\n",
-              INPUT_ERROR);
+               "for this collective variable.\n",
+               INPUT_ERROR);
     return;
   }
 
@@ -520,7 +521,8 @@ void colvar::build_atom_list(void)
   for (size_t i = 0; i < cvcs.size(); i++) {
     for (size_t j = 0; j < cvcs[i]->atom_groups.size(); j++) {
       for (size_t k = 0; k < cvcs[i]->atom_groups[j]->size(); k++) {
-        temp_id_list.push_back(cvcs[i]->atom_groups[j]->at(k).id);
+        cvm::atom_group &ag = *(cvcs[i]->atom_groups[j]);
+        temp_id_list.push_back(ag[k].id);
       }
     }
   }
@@ -830,8 +832,9 @@ void colvar::setup() {
   for (size_t i = 0; i < cvcs.size(); i++) {
     for (size_t ig = 0; ig < cvcs[i]->atom_groups.size(); ig++) {
       cvm::atom_group &atoms = *(cvcs[i]->atom_groups[ig]);
-      atoms.read_positions();
+      atoms.setup();
       atoms.reset_mass(name,i,ig);
+      atoms.read_positions();
     }
   }
 }
@@ -861,37 +864,40 @@ colvar::~colvar()
 
 void colvar::calc()
 {
-  size_t i, ig;
   if (cvm::debug())
     cvm::log("Calculating colvar \""+this->name+"\".\n");
+  update_cvc_flags();
+  calc_cvcs();
+  calc_colvar_properties();
+}
+
+
+int colvar::calc_cvcs(int first_cvc, size_t num_cvcs)
+{
+  size_t i, ig;
+  size_t cvc_count;
+  size_t const cvc_max_count = num_cvcs ? num_cvcs : num_active_cvcs();
 
   // prepare atom groups for calculation
   if (cvm::debug())
     cvm::log("Collecting data from atom groups.\n");
 
-  // Update the enabled/disabled status of cvcs if necessary
-  if (cvc_flags.size()) {
-    bool any = false;
-    for (i = 0; i < cvcs.size(); i++) {
-      cvcs[i]->b_enabled = cvc_flags[i];
-      any = any || cvc_flags[i];
-    }
-    if (!any) {
-      cvm::error("ERROR: All CVCs are disabled for colvar " + this->name +"\n");
-      return;
-    }
-    cvc_flags.resize(0);
+  if (first_cvc >= cvcs.size()) {
+    cvm::error("Error: trying to address a component outside the "
+               "range defined for colvar \""+name+"\".\n", BUG_ERROR);
+    return BUG_ERROR;
   }
 
-  for (i = 0; i < cvcs.size(); i++) {
+  for (i = first_cvc, cvc_count = 0;
+       (i < cvcs.size()) && (cvc_count < cvc_max_count);
+       i++) {
     if (!cvcs[i]->b_enabled) continue;
+    cvc_count++;
     for (ig = 0; ig < cvcs[i]->atom_groups.size(); ig++) {
       cvm::atom_group &atoms = *(cvcs[i]->atom_groups[ig]);
       atoms.reset_atoms_data();
       atoms.read_positions();
-      if (atoms.b_center || atoms.b_rotate) {
-        atoms.calc_apply_roto_translation();
-      }
+      atoms.calc_required_properties();
       // each atom group will take care of its own ref_pos_group, if defined
     }
   }
@@ -906,7 +912,11 @@ void colvar::calc()
 //   }
 
   if (tasks[task_system_force]) {
-    for (i = 0; i < cvcs.size(); i++) {
+    for (i = first_cvc, cvc_count = 0;
+         (i < cvcs.size()) && (cvc_count < cvc_max_count);
+         i++) {
+      if (!cvcs[i]->b_enabled) continue;
+      cvc_count++;
       for (ig = 0; ig < cvcs[i]->atom_groups.size(); ig++) {
         cvcs[i]->atom_groups[ig]->read_system_forces();
       }
@@ -919,9 +929,12 @@ void colvar::calc()
     cvm::log("Calculating colvar components.\n");
   x.reset();
 
-  // First, update component values
-  for (i = 0; i < cvcs.size(); i++) {
+  // First, calculate component values
+  for (i = first_cvc, cvc_count = 0;
+       (i < cvcs.size()) && (cvc_count < cvc_max_count);
+       i++) {
     if (!cvcs[i]->b_enabled) continue;
+    cvc_count++;
     cvm::increase_depth();
     (cvcs[i])->calc_value();
     cvm::decrease_depth();
@@ -932,22 +945,25 @@ void colvar::calc()
                 cvm::cv_width, cvm::cv_prec)+".\n");
   }
 
-  // Then combine them appropriately
+  // Then combine them appropriately, using either a scripted function or a polynomial
   if (tasks[task_scripted]) {
     // cvcs combined by user script
     int res = cvm::proxy->run_colvar_callback(scripted_function, sorted_cvc_values, x);
     if (res == COLVARS_NOT_IMPLEMENTED) {
       cvm::error("Scripted colvars are not implemented.");
-      return;
+      return COLVARS_NOT_IMPLEMENTED;
     }
     if (res != COLVARS_OK) {
       cvm::error("Error running scripted colvar");
-      return;
+      return COLVARS_OK;
     }
   } else if (x.type() == colvarvalue::type_scalar) {
     // polynomial combination allowed
-    for (i = 0; i < cvcs.size(); i++) {
+    for (i = first_cvc, cvc_count = 0;
+        (i < cvcs.size()) && (cvc_count < cvc_max_count);
+        i++) {
       if (!cvcs[i]->b_enabled) continue;
+      cvc_count++;
       x += (cvcs[i])->sup_coeff *
       ( ((cvcs[i])->sup_np != 1) ?
         std::pow((cvcs[i])->value().real_value, (cvcs[i])->sup_np) :
@@ -955,8 +971,11 @@ void colvar::calc()
     }
   } else {
     // only linear combination allowed
-    for (i = 0; i < cvcs.size(); i++) {
+    for (i = first_cvc, cvc_count = 0;
+        (i < cvcs.size()) && (cvc_count < cvc_max_count);
+        i++) {
       if (!cvcs[i]->b_enabled) continue;
+      cvc_count++;
       x += (cvcs[i])->sup_coeff * (cvcs[i])->value();
     }
   }
@@ -970,9 +989,12 @@ void colvar::calc()
     if (cvm::debug())
       cvm::log("Calculating gradients of colvar \""+this->name+"\".\n");
 
-    for (i = 0; i < cvcs.size(); i++) {
-      // calculate the gradients of each component
+    // calculate the gradients of each component
+    for (i = first_cvc, cvc_count = 0;
+        (i < cvcs.size()) && (cvc_count < cvc_max_count);
+        i++) {
       if (!cvcs[i]->b_enabled) continue;
+      cvc_count++;
       cvm::increase_depth();
       (cvcs[i])->calc_gradients();
       // if requested, propagate (via chain rule) the gradients above
@@ -991,40 +1013,44 @@ void colvar::calc()
 
       if (tasks[task_scripted]) {
         cvm::error("Collecting atomic gradients is not implemented for "
-          "scripted colvars.");
-        return;
+                   "scripted colvars.", COLVARS_NOT_IMPLEMENTED);
+        return COLVARS_NOT_IMPLEMENTED;
       }
 
       // Collect the atomic gradients inside colvar object
       for (unsigned int a = 0; a < atomic_gradients.size(); a++) {
         atomic_gradients[a].reset();
       }
-      for (i = 0; i < cvcs.size(); i++) {
+      for (i = first_cvc, cvc_count = 0;
+          (i < cvcs.size()) && (cvc_count < cvc_max_count);
+          i++) {
         if (!cvcs[i]->b_enabled) continue;
+        cvc_count++;
         // Coefficient: d(a * x^n) = a * n * x^(n-1) * dx
         cvm::real coeff = (cvcs[i])->sup_coeff * cvm::real((cvcs[i])->sup_np) *
           std::pow((cvcs[i])->value().real_value, (cvcs[i])->sup_np-1);
 
         for (size_t j = 0; j < cvcs[i]->atom_groups.size(); j++) {
 
+          cvm::atom_group &ag = *(cvcs[i]->atom_groups[j]);
+
           // If necessary, apply inverse rotation to get atomic
           // gradient in the laboratory frame
           if (cvcs[i]->atom_groups[j]->b_rotate) {
             cvm::rotation const rot_inv = cvcs[i]->atom_groups[j]->rot.inverse();
 
             for (size_t k = 0; k < cvcs[i]->atom_groups[j]->size(); k++) {
-              int a = std::lower_bound(atom_ids.begin(), atom_ids.end(),
-                  cvcs[i]->atom_groups[j]->at(k).id) - atom_ids.begin();
-              atomic_gradients[a] += coeff *
-                rot_inv.rotate(cvcs[i]->atom_groups[j]->at(k).grad);
+              size_t a = std::lower_bound(atom_ids.begin(), atom_ids.end(),
+                                          ag[k].id) - atom_ids.begin();
+              atomic_gradients[a] += coeff * rot_inv.rotate(ag[k].grad);
             }
 
           } else {
 
             for (size_t k = 0; k < cvcs[i]->atom_groups[j]->size(); k++) {
-              int a = std::lower_bound(atom_ids.begin(), atom_ids.end(),
-                  cvcs[i]->atom_groups[j]->at(k).id) - atom_ids.begin();
-              atomic_gradients[a] += coeff * cvcs[i]->atom_groups[j]->at(k).grad;
+              size_t a = std::lower_bound(atom_ids.begin(), atom_ids.end(),
+                                          ag[k].id) - atom_ids.begin();
+              atomic_gradients[a] += coeff * ag[k].grad;
             }
           }
         }
@@ -1040,8 +1066,8 @@ void colvar::calc()
       // TODO see if this could reasonably be done in a generic way
       // from generic inverse gradients
       cvm::error("System force is not implemented for "
-        "scripted colvars.");
-      return;
+                 "scripted colvars.", COLVARS_NOT_IMPLEMENTED);
+      return COLVARS_NOT_IMPLEMENTED;
     }
     if (cvm::debug())
       cvm::log("Calculating system force of colvar \""+this->name+"\".\n");
@@ -1054,7 +1080,11 @@ void colvar::calc()
 
     if (cvm::step_relative() > 0) {
       // get from the cvcs the system forces from the PREVIOUS step
-      for (i = 0; i < cvcs.size(); i++) {
+      for (i = first_cvc, cvc_count = 0;
+          (i < cvcs.size()) && (cvc_count < cvc_max_count);
+          i++) {
+        if (!cvcs[i]->b_enabled) continue;
+        cvc_count++;
         (cvcs[i])->calc_force_invgrads();
         // linear combination is assumed
         cvm::increase_depth();
@@ -1072,7 +1102,11 @@ void colvar::calc()
     if (cvm::debug())
       cvm::log("Done calculating system force of colvar \""+this->name+"\".\n");
   }
+}
 
+
+int colvar::calc_colvar_properties()
+{
   if (tasks[task_fdiff_velocity]) {
     // calculate the velocity by finite differences
     if (cvm::step_relative() == 0)
@@ -1243,6 +1277,7 @@ void colvar::communicate_forces()
 
   if (tasks[task_scripted]) {
     std::vector<cvm::matrix2d<cvm::real> > func_grads;
+    func_grads.reserve(cvcs.size());
     for (i = 0; i < cvcs.size(); i++) {
       if (!cvcs[i]->b_enabled) continue;
       func_grads.push_back(cvm::matrix2d<cvm::real> (x.size(),
@@ -1252,7 +1287,7 @@ void colvar::communicate_forces()
 
     if (res != COLVARS_OK) {
       if (res == COLVARS_NOT_IMPLEMENTED) {
-        cvm::error("Colvar gradient scripts are not implemented.");
+        cvm::error("Colvar gradient scripts are not implemented.", COLVARS_NOT_IMPLEMENTED);
       } else {
         cvm::error("Error running colvar gradient script");
       }
@@ -1296,8 +1331,8 @@ void colvar::communicate_forces()
 }
 
 
-int colvar::set_cvc_flags(std::vector<bool> const &flags) {
-
+int colvar::set_cvc_flags(std::vector<bool> const &flags)
+{
   if (flags.size() != cvcs.size()) {
     cvm::error("ERROR: Wrong number of CVC flags provided.");
     return COLVARS_ERROR;
@@ -1309,6 +1344,36 @@ int colvar::set_cvc_flags(std::vector<bool> const &flags) {
 }
 
 
+int colvar::update_cvc_flags()
+{
+  size_t i;
+  // Update the enabled/disabled status of cvcs if necessary
+  if (cvc_flags.size()) {
+    bool any = false;
+    for (i = 0; i < cvcs.size(); i++) {
+      cvcs[i]->b_enabled = cvc_flags[i];
+      any = any || cvc_flags[i];
+    }
+    if (!any) {
+      cvm::error("ERROR: All CVCs are disabled for colvar " + this->name +"\n");
+      return COLVARS_ERROR;
+    }
+    cvc_flags.resize(0);
+  }
+  return COLVARS_OK;
+}
+
+
+int colvar::num_active_cvcs() const
+{
+  int result = 0;
+  for (size_t i = 0; i < cvcs.size(); i++) {
+    if (cvcs[i]->b_enabled) result++;
+  }
+  return result;
+}
+
+
 // ******************** METRIC FUNCTIONS ********************
 // Use the metrics defined by \link cvc \endlink objects
 
diff --git a/lib/colvars/colvar.h b/lib/colvars/colvar.h
index 8a3e40518a..7ab4467bfb 100644
--- a/lib/colvars/colvar.h
+++ b/lib/colvars/colvar.h
@@ -310,8 +310,11 @@ public:
   /// quantities
   void calc();
 
-  /// \brief Calculate just the value, and store it in the argument
-  void calc_value(colvarvalue &xn);
+  /// \brief Calculate a given subset of colvar components (CVCs) (default: all CVCs)
+  int calc_cvcs(int first = 0, size_t num_cvcs = 0);
+
+  /// \brief Calculate the quantities associated to the colvar (but not to the CVCs)
+  int calc_colvar_properties();
 
   /// Set the total biasing force to zero
   void reset_bias_force();
@@ -332,6 +335,12 @@ public:
   /// \brief Enables and disables individual CVCs based on flags
   int set_cvc_flags(std::vector<bool> const &flags);
 
+  /// \brief Updates the flags in the CVC objects
+  int update_cvc_flags();
+
+  /// \brief Return the number of CVC objects with an active flag
+  int num_active_cvcs() const;
+
   /// \brief Use the internal metrics (as from \link cvc
   /// \endlink objects) to calculate square distances and gradients
   ///
@@ -486,6 +495,7 @@ public:
   class distance_inv;
   class distance_pairs;
   class angle;
+  class dipole_angle;
   class dihedral;
   class coordnum;
   class selfcoordnum;
diff --git a/lib/colvars/colvaratoms.cpp b/lib/colvars/colvaratoms.cpp
index 1f0c97516a..038506f347 100644
--- a/lib/colvars/colvaratoms.cpp
+++ b/lib/colvars/colvaratoms.cpp
@@ -5,56 +5,98 @@
 #include "colvaratoms.h"
 
 
-// member functions of the "atom" class depend tightly on the MD interface, and are
-// thus defined in colvarproxy_xxx.cpp
-
-// in this file only atom_group functions are defined
-
-
-// Note: "conf" is the configuration of the cvc who is using this atom group;
-// "key" is the name of the atom group (e.g. "atoms", "group1", "group2", ...)
-cvm::atom_group::atom_group(std::string const &conf,
-                             char const        *key)
-  : b_center(false), b_rotate(false), b_user_defined_fit(false),
-    b_fit_gradients(false),
-    ref_pos_group(NULL),
-    noforce(false)
+cvm::atom::atom()
 {
-  cvm::log("Defining atom group \""+
-            std::string(key)+"\".\n");
-  // real work is done by parse
-  parse(conf, key);
+  index = -1;
+  id = -1;
+  reset_data();
 }
 
 
-cvm::atom_group::atom_group(std::vector<cvm::atom> const &atoms)
-  : b_dummy(false), b_center(false), b_rotate(false),
-    b_fit_gradients(false), ref_pos_group(NULL),
-    noforce(false)
+cvm::atom::atom(int atom_number)
 {
-  this->reserve(atoms.size());
-  for (size_t i = 0; i < atoms.size(); i++) {
-    this->push_back(atoms[i]);
+  colvarproxy *p = cvm::proxy;
+  index = p->init_atom(atom_number);
+  if (cvm::debug()) {
+    cvm::log("The index of this atom in the colvarproxy arrays is "+
+             cvm::to_str(index)+".\n");
   }
-  total_mass = 0.0;
-  for (cvm::atom_iter ai = this->begin();
-       ai != this->end(); ai++) {
-    total_mass += ai->mass;
+  id = p->get_atom_id(index);
+  update_mass();
+  reset_data();
+}
+
+
+cvm::atom::atom(cvm::residue_id const &residue,
+                std::string const     &atom_name,
+                std::string const     &segment_id)
+{
+  colvarproxy *p = cvm::proxy;
+  index = p->init_atom(residue, atom_name, segment_id);
+  if (cvm::debug()) {
+    cvm::log("The index of this atom in the colvarproxy_namd arrays is "+
+             cvm::to_str(index)+".\n");
   }
+  id = p->get_atom_id(index);
+  update_mass();
+  reset_data();
+}
+
+
+cvm::atom::atom(atom const &a)
+  : index(a.index)
+{
+  id = (cvm::proxy)->get_atom_id(index);
+  update_mass();
+  reset_data();
+}
+
+
+cvm::atom::~atom()
+{
+  if (index >= 0) {
+    (cvm::proxy)->clear_atom(index);
+  }
+}
+
+
+
+// TODO change this arrangement
+// Note: "conf" is the configuration of the cvc who is using this atom group;
+// "key" is the name of the atom group (e.g. "atoms", "group1", "group2", ...)
+cvm::atom_group::atom_group(std::string const &conf,
+                            char const        *key_in)
+{
+  key = key_in;
+  cvm::log("Defining atom group \""+
+           std::string(key)+"\".\n");
+  init();
+  // real work is done by parse
+  parse(conf);
+  setup();
+}
+
+
+cvm::atom_group::atom_group(std::vector<cvm::atom> const &atoms_in)
+{
+  init();
+  atoms = atoms_in;
+  setup();
 }
 
 
 cvm::atom_group::atom_group()
-  : b_dummy(false), b_center(false), b_rotate(false),
-    b_user_defined_fit(false), b_fit_gradients(false),
-    ref_pos_group(NULL), noforce(false)
 {
-  total_mass = 0.0;
+  init();
 }
 
 
 cvm::atom_group::~atom_group()
 {
+  if (index >= 0) {
+    (cvm::proxy)->clear_atom_group(index);
+  }
+
   if (ref_pos_group) {
     delete ref_pos_group;
     ref_pos_group = NULL;
@@ -62,53 +104,181 @@ cvm::atom_group::~atom_group()
 }
 
 
-void cvm::atom_group::add_atom(cvm::atom const &a)
+int cvm::atom_group::add_atom(cvm::atom const &a)
+{
+  if (a.id < 0) {
+    return COLVARS_ERROR;
+  }
+
+  for (size_t i = 0; i < atoms_ids.size(); i++) {
+    if (atoms_ids[i] == a.id) {
+      if (cvm::debug())
+        cvm::log("Discarding doubly counted atom with number "+
+                 cvm::to_str(a.id+1)+".\n");
+      return COLVARS_OK;
+    }
+  }
+
+  // for consistency with add_atom_id(), we update the list as well
+  atoms_ids.push_back(a.id);
+  atoms.push_back(a);
+  total_mass += a.mass;
+  total_charge += a.charge;
+
+  return COLVARS_OK;
+}
+
+
+int cvm::atom_group::add_atom_id(int aid)
+{
+  if (aid < 0) {
+    return COLVARS_ERROR;
+  }
+
+  for (size_t i = 0; i < atoms_ids.size(); i++) {
+    if (atoms_ids[i] == aid) {
+      if (cvm::debug())
+        cvm::log("Discarding doubly counted atom with number "+
+                 cvm::to_str(aid+1)+".\n");
+      return COLVARS_OK;
+    }
+  }
+
+  atoms_ids.push_back(aid);
+  return COLVARS_OK;
+}
+
+
+int cvm::atom_group::remove_atom(cvm::atom_iter ai)
+{
+  if (b_scalable) {
+    cvm::error("Error: cannot remove atoms from a scalable group.\n", INPUT_ERROR);
+    return COLVARS_ERROR;
+  }
+
+  if (!this->size()) {
+    cvm::error("Error: trying to remove an atom from an empty group.\n", INPUT_ERROR);
+    return COLVARS_ERROR;
+  } else {
+    total_mass -= ai->mass;
+    total_charge -= ai->charge;
+    atoms_ids.erase(atoms_ids.begin() + (ai - atoms.begin()));
+    atoms.erase(ai);
+  }
+
+  return COLVARS_OK;
+}
+
+
+int cvm::atom_group::init()
+{
+  if (!key.size()) key = "atoms";
+
+  atoms.clear();
+
+  b_scalable = false;
+  index = -1;
+
+  b_center = false;
+  b_rotate = false;
+  b_user_defined_fit = false;
+  b_fit_gradients = false;
+  ref_pos_group = NULL;
+
+  noforce = false;
+
+  total_mass = 0.0;
+  total_charge = 0.0;
+
+  cog.reset();
+  com.reset();
+
+  return COLVARS_OK;
+}
+
+
+int cvm::atom_group::setup()
+{
+  for (cvm::atom_iter ai = atoms.begin(); ai != atoms.end(); ai++) {
+    ai->update_mass();
+    ai->update_charge();
+  }
+  update_total_mass();
+  update_total_charge();
+  return COLVARS_OK;
+}
+
+
+void cvm::atom_group::update_total_mass()
 {
   if (b_dummy) {
-    cvm::error("Error: cannot add atoms to a dummy group.\n", INPUT_ERROR);
+    total_mass = 1.0;
+    return;
+  }
+
+  if (b_scalable) {
+    total_mass = (cvm::proxy)->get_atom_group_mass(index);
   } else {
-    this->push_back(a);
-    total_mass += a.mass;
+    total_mass = 0.0;
+    for (cvm::atom_iter ai = this->begin(); ai != this->end(); ai++) {
+      total_mass += ai->mass;
+    }
   }
 }
 
 
 void cvm::atom_group::reset_mass(std::string &name, int i, int j)
 {
-  total_mass = 0.0;
-  for (cvm::atom_iter ai = this->begin();
-       ai != this->end(); ai++) {
-    total_mass += ai->mass;
-  }
+  update_total_mass();
   cvm::log("Re-initialized atom group "+name+":"+cvm::to_str(i)+"/"+
-            cvm::to_str(j)+". "+ cvm::to_str(this->size())+
-            " atoms: total mass = "+cvm::to_str(this->total_mass)+".\n");
+           cvm::to_str(j)+". "+ cvm::to_str(atoms_ids.size())+
+           " atoms: total mass = "+cvm::to_str(total_mass)+".\n");
 }
 
-int cvm::atom_group::parse(std::string const &conf,
-                             char const        *key)
+
+void cvm::atom_group::update_total_charge()
+{
+  if (b_dummy) {
+    total_charge = 0.0;
+    return;
+  }
+
+  if (b_scalable) {
+    total_charge = (cvm::proxy)->get_atom_group_charge(index);
+  } else {
+    total_charge = 0.0;
+    for (cvm::atom_iter ai = this->begin(); ai != this->end(); ai++) {
+      total_charge += ai->charge;
+    }
+  }
+}
+
+
+int cvm::atom_group::parse(std::string const &conf)
 {
   std::string group_conf;
 
+  // TODO move this to the cvc class constructor/init
+
   // save_delimiters is set to false for this call, because "conf" is
   // not the config string of this group, but of its parent object
   // (which has already taken care of the delimiters)
   save_delimiters = false;
-  key_lookup(conf, key, group_conf, dummy_pos);
+  key_lookup(conf, key.c_str(), group_conf, dummy_pos);
   // restoring the normal value, because we do want keywords checked
   // inside "group_conf"
   save_delimiters = true;
 
   if (group_conf.size() == 0) {
-    cvm::error("Error: atom group \""+std::string(key)+
-                "\" is set, but has no definition.\n",
-                INPUT_ERROR);
+    cvm::error("Error: atom group \""+key+
+               "\" is set, but has no definition.\n",
+               INPUT_ERROR);
     return COLVARS_ERROR;
   }
 
   cvm::increase_depth();
 
-  cvm::log("Initializing atom group \""+std::string(key)+"\".\n");
+  cvm::log("Initializing atom group \""+key+"\".\n");
 
   // whether or not to include messages in the log
   // colvarparse::Parse_Mode mode = parse_silent;
@@ -117,57 +287,27 @@ int cvm::atom_group::parse(std::string const &conf,
   //   get_keyval (group_conf, "verboseOutput", b_verbose, false, parse_silent);
   //   if (b_verbose) mode = parse_normal;
   // }
-  colvarparse::Parse_Mode mode = parse_normal;
+  // colvarparse::Parse_Mode mode = parse_normal;
+
+  int parse_error = COLVARS_OK;
+
+  // if the cvc allows it, the flag has been set to true by default
+  get_keyval(group_conf, "scalable", b_scalable, b_scalable);
 
   {
-    //    std::vector<int> atom_indexes;
     std::string numbers_conf = "";
     size_t pos = 0;
-    std::vector<int> atom_indexes;
     while (key_lookup(group_conf, "atomNumbers", numbers_conf, pos)) {
-      if (numbers_conf.size()) {
-        std::istringstream is(numbers_conf);
-        int ia;
-        while (is >> ia) {
-          atom_indexes.push_back(ia);
-        }
-      }
-
-      if (atom_indexes.size()) {
-        this->reserve(this->size()+atom_indexes.size());
-        for (size_t i = 0; i < atom_indexes.size(); i++) {
-          this->push_back(cvm::atom(atom_indexes[i]));
-        }
-        if (cvm::get_error()) return COLVARS_ERROR;
-      } else {
-        cvm::error("Error: no numbers provided for \""
-                    "atomNumbers\".\n", INPUT_ERROR);
-        return COLVARS_ERROR;
-      }
-
-      atom_indexes.clear();
+      parse_error |= add_atom_numbers(numbers_conf);
+      numbers_conf = "";
     }
+  }
 
+  {
     std::string index_group_name;
     if (get_keyval(group_conf, "indexGroup", index_group_name)) {
       // use an index group from the index file read globally
-      std::list<std::string>::iterator names_i = cvm::index_group_names.begin();
-      std::list<std::vector<int> >::iterator index_groups_i = cvm::index_groups.begin();
-      for ( ; names_i != cvm::index_group_names.end() ; ++names_i, ++index_groups_i) {
-        if (*names_i == index_group_name)
-          break;
-      }
-      if (names_i == cvm::index_group_names.end()) {
-        cvm::error("Error: could not find index group "+
-                    index_group_name+" among those provided by the index file.\n",
-                    INPUT_ERROR);
-        return COLVARS_ERROR;
-      }
-      this->reserve(index_groups_i->size());
-      for (size_t i = 0; i < index_groups_i->size(); i++) {
-        this->push_back(cvm::atom((*index_groups_i)[i]));
-      }
-      if (cvm::get_error()) return COLVARS_ERROR;
+      parse_error |= add_index_group(index_group_name);
     }
   }
 
@@ -175,99 +315,55 @@ int cvm::atom_group::parse(std::string const &conf,
     std::string range_conf = "";
     size_t pos = 0;
     while (key_lookup(group_conf, "atomNumbersRange",
-                       range_conf, pos)) {
-
-      if (range_conf.size()) {
-        std::istringstream is(range_conf);
-        int initial, final;
-        char dash;
-        if ( (is >> initial) && (initial > 0) &&
-             (is >> dash) && (dash == '-') &&
-             (is >> final) && (final > 0) ) {
-          for (int anum = initial; anum <= final; anum++) {
-            this->push_back(cvm::atom(anum));
-          }
-          if (cvm::get_error()) return COLVARS_ERROR;
-          range_conf = "";
-          continue;
-        }
-      }
-
-      cvm::error("Error: no valid definition for \"atomNumbersRange\", \""+
-                    range_conf+"\".\n", INPUT_ERROR);
-    }
-  }
-
-  std::vector<std::string> psf_segids;
-  get_keyval(group_conf, "psfSegID", psf_segids, std::vector<std::string> (), mode);
-  for (std::vector<std::string>::iterator psii = psf_segids.begin();
-       psii < psf_segids.end(); ++psii) {
-
-    if ( (psii->size() == 0) || (psii->size() > 4) ) {
-      cvm::error("Error: invalid segmend identifier provided, \""+
-                  (*psii)+"\".\n", INPUT_ERROR);
+                      range_conf, pos)) {
+      parse_error |= add_atom_numbers_range(range_conf);
+      range_conf = "";
     }
   }
 
   {
+    std::vector<std::string> psf_segids;
+    get_keyval(group_conf, "psfSegID", psf_segids, std::vector<std::string>());
+    std::vector<std::string>::iterator psii;
+    for (psii = psf_segids.begin(); psii < psf_segids.end(); ++psii) {
+      if ( (psii->size() == 0) || (psii->size() > 4) ) {
+        cvm::error("Error: invalid PSF segment identifier provided, \""+
+                   (*psii)+"\".\n", INPUT_ERROR);
+      }
+    }
+
     std::string range_conf = "";
     size_t pos = 0;
     size_t range_count = 0;
-    std::vector<std::string>::iterator psii = psf_segids.begin();
+    psii = psf_segids.begin();
     while (key_lookup(group_conf, "atomNameResidueRange",
-                       range_conf, pos)) {
+                      range_conf, pos)) {
       range_count++;
-
-      if (range_count > psf_segids.size()) {
+      if (psf_segids.size() && (range_count > psf_segids.size())) {
         cvm::error("Error: more instances of \"atomNameResidueRange\" than "
-                    "values of \"psfSegID\".\n", INPUT_ERROR);
-      }
-
-      std::string const &psf_segid = psf_segids.size() ? *psii : std::string("");
-
-      if (range_conf.size()) {
-
-        std::istringstream is(range_conf);
-        std::string atom_name;
-        int initial, final;
-        char dash;
-        if ( (is >> atom_name) && (atom_name.size())  &&
-             (is >> initial) && (initial > 0) &&
-             (is >> dash) && (dash == '-') &&
-             (is >> final) && (final > 0) ) {
-          for (int resid = initial; resid <= final; resid++) {
-            this->push_back(cvm::atom(resid, atom_name, psf_segid));
-          }
-          if (cvm::get_error()) return COLVARS_ERROR;
-          range_conf = "";
-        } else {
-          cvm::error("Error: cannot parse definition for \""
-                      "atomNameResidueRange\", \""+
-                      range_conf+"\".\n");
-        }
-
+                   "values of \"psfSegID\".\n", INPUT_ERROR);
       } else {
-        cvm::error("Error: atomNameResidueRange with empty definition.\n");
+        parse_error |= add_atom_name_residue_range(psf_segids.size() ? *psii : std::string(""),
+                                                   range_conf);
+        if (psf_segids.size()) psii++;
       }
-
-      if (psf_segid.size())
-        ++psii;
+      range_conf = "";
     }
   }
 
   {
     // read the atoms from a file
     std::string atoms_file_name;
-    if (get_keyval(group_conf, "atomsFile", atoms_file_name, std::string(""), mode)) {
+    if (get_keyval(group_conf, "atomsFile", atoms_file_name, std::string(""))) {
 
       std::string atoms_col;
-      if (!get_keyval(group_conf, "atomsCol", atoms_col, std::string(""), mode)) {
+      if (!get_keyval(group_conf, "atomsCol", atoms_col, std::string(""))) {
         cvm::error("Error: parameter atomsCol is required if atomsFile is set.\n",
-                    INPUT_ERROR);
+                   INPUT_ERROR);
       }
 
       double atoms_col_value;
-      bool const atoms_col_value_defined = get_keyval(group_conf, "atomsColValue", atoms_col_value, 0.0, mode);
+      bool const atoms_col_value_defined = get_keyval(group_conf, "atomsColValue", atoms_col_value, 0.0);
       if (atoms_col_value_defined && (!atoms_col_value)) {
         cvm::error("Error: atomsColValue, if provided, must be non-zero.\n", INPUT_ERROR);
       }
@@ -277,87 +373,242 @@ int cvm::atom_group::parse(std::string const &conf,
   }
 
   // Catch any errors from all the initialization steps above
-  if (cvm::get_error()) return COLVARS_ERROR;
+  if (parse_error || cvm::get_error()) return COLVARS_ERROR;
 
-  for (std::vector<cvm::atom>::iterator a1 = this->begin();
-       a1 != this->end(); ++a1) {
-    std::vector<cvm::atom>::iterator a2 = a1;
-    ++a2;
-    for ( ; a2 != this->end(); ++a2) {
-      if (a1->id == a2->id) {
-        if (cvm::debug())
-          cvm::log("Discarding doubly counted atom with number "+
-                    cvm::to_str(a1->id+1)+".\n");
-        a2 = this->erase(a2);
-        if (a2 == this->end())
-          break;
-      }
-    }
+  if (b_scalable) {
+    index = (cvm::proxy)->init_atom_group(atoms_ids);
   }
 
-  if (get_keyval(group_conf, "dummyAtom", dummy_atom_pos, cvm::atom_pos(), mode)) {
+  // checks of doubly-counted atoms have been handled by add_atom() already
+
+  if (get_keyval(group_conf, "dummyAtom", dummy_atom_pos, cvm::atom_pos())) {
     b_dummy = true;
-    this->total_mass = 1.0;
-  } else
+    // note: atoms_ids.size() is used here in lieu of atoms.size(),
+    // which can be empty for scalable groups
+    if (atoms_ids.size()) {
+      cvm::error("Error: cannot set up group \""+
+                 key+"\" as a dummy atom "
+                 "and provide it with atom definitions.\n", INPUT_ERROR);
+    }
+  } else {
     b_dummy = false;
 
-  if (b_dummy && (this->size())) {
-    cvm::error("Error: cannot set up group \""+
-                std::string(key)+"\" as a dummy atom "
-                "and provide it with atom definitions.\n", INPUT_ERROR);
-  }
-
-#if(! defined(COLVARS_STANDALONE))
-  if ( (!b_dummy) && (!cvm::b_analysis) && (!(this->size())) ) {
-    cvm::error("Error: no atoms defined for atom group \""+
-                      std::string(key)+"\".\n");
-  }
-#endif
-
-  if (!b_dummy) {
-
-    // calculate total mass (TODO: this is the step that most needs deferred re-initialization)
-    this->total_mass = 0.0;
-    for (cvm::atom_iter ai = this->begin();
-         ai != this->end(); ai++) {
-      this->total_mass += ai->mass;
+    if (!(atoms_ids.size())) {
+      cvm::error("Error: no atoms defined for atom group \""+
+                 key+"\".\n", INPUT_ERROR);
     }
 
     // whether these atoms will ever receive forces or not
     bool enable_forces = true;
     // disableForces is deprecated
-    if (get_keyval(group_conf, "enableForces", enable_forces, true, mode)) {
+    if (get_keyval(group_conf, "enableForces", enable_forces, true)) {
       noforce = !enable_forces;
     } else {
       get_keyval(group_conf, "disableForces", noforce, false, colvarparse::parse_silent);
     }
   }
 
-  // FITTING OPTIONS
+  parse_error |= parse_fitting_options(group_conf);
 
-  bool b_defined_center = get_keyval(group_conf, "centerReference", b_center, false, mode);
-  bool b_defined_rotate = get_keyval(group_conf, "rotateReference", b_rotate, false, mode);
+  // TODO move this to colvarparse object
+  check_keywords(group_conf, key.c_str());
+  if (cvm::get_error()) {
+    cvm::error("Error setting up atom group \""+key+"\".");
+    return COLVARS_ERROR;
+  }
+
+  // Calculate all required properties (such as total mass)
+  setup();
+
+  if (cvm::debug())
+    cvm::log("Done initializing atom group \""+key+"\".\n");
+
+  cvm::log("Atom group \""+key+"\" defined, "+
+            cvm::to_str(atoms_ids.size())+" atoms initialized: total mass = "+
+	    cvm::to_str(total_mass)+", total charge = "+
+            cvm::to_str(total_charge)+".\n");
+
+  cvm::decrease_depth();
+
+  return (cvm::get_error() ? COLVARS_ERROR : COLVARS_OK);
+}
+
+
+int cvm::atom_group::add_atom_numbers(std::string const &numbers_conf)
+{
+  std::vector<int> atom_indexes;
+
+  if (numbers_conf.size()) {
+    std::istringstream is(numbers_conf);
+    int ia;
+    while (is >> ia) {
+      atom_indexes.push_back(ia);
+    }
+  }
+
+  if (atom_indexes.size()) {
+    atoms_ids.reserve(atoms_ids.size()+atom_indexes.size());
+
+    if (b_scalable) {
+      for (size_t i = 0; i < atom_indexes.size(); i++) {
+        add_atom_id((cvm::proxy)->check_atom_id(atom_indexes[i]));
+      }
+    } else {
+      // if we are handling the group on rank 0, better allocate the vector in one shot
+      atoms.reserve(atoms.size()+atom_indexes.size());
+      for (size_t i = 0; i < atom_indexes.size(); i++) {
+        add_atom(cvm::atom(atom_indexes[i]));
+      }
+    }
+
+    if (cvm::get_error()) return COLVARS_ERROR;
+  } else {
+    cvm::error("Error: no numbers provided for \""
+               "atomNumbers\".\n", INPUT_ERROR);
+    return COLVARS_ERROR;
+  }
+
+  return COLVARS_OK;
+}
+
+
+int cvm::atom_group::add_index_group(std::string const &index_group_name)
+{
+  std::list<std::string>::iterator names_i = cvm::index_group_names.begin();
+  std::list<std::vector<int> >::iterator index_groups_i = cvm::index_groups.begin();
+  for ( ; names_i != cvm::index_group_names.end() ; ++names_i, ++index_groups_i) {
+    if (*names_i == index_group_name)
+      break;
+  }
+
+  if (names_i == cvm::index_group_names.end()) {
+    cvm::error("Error: could not find index group "+
+               index_group_name+" among those provided by the index file.\n",
+               INPUT_ERROR);
+    return COLVARS_ERROR;
+  }
+
+  atoms_ids.reserve(atoms_ids.size()+index_groups_i->size());
+
+  if (b_scalable) {
+    for (size_t i = 0; i < index_groups_i->size(); i++) {
+      add_atom_id((cvm::proxy)->check_atom_id((*index_groups_i)[i]));
+    }
+  } else {
+    atoms.reserve(atoms.size()+index_groups_i->size());
+    for (size_t i = 0; i < index_groups_i->size(); i++) {
+      add_atom(cvm::atom((*index_groups_i)[i]));
+    }
+  }
+
+  if (cvm::get_error())
+    return COLVARS_ERROR;
+
+  return COLVARS_OK;
+}
+
+
+int cvm::atom_group::add_atom_numbers_range(std::string const &range_conf)
+{
+  if (range_conf.size()) {
+    std::istringstream is(range_conf);
+    int initial, final;
+    char dash;
+    if ( (is >> initial) && (initial > 0) &&
+         (is >> dash) && (dash == '-') &&
+         (is >> final) && (final > 0) ) {
+
+      atoms_ids.reserve(atoms_ids.size() + (final - initial + 1));
+
+      if (b_scalable) {
+        for (int anum = initial; anum <= final; anum++) {
+          add_atom_id((cvm::proxy)->check_atom_id(anum));
+        }
+      } else {
+        atoms.reserve(atoms.size() + (final - initial + 1));
+        for (int anum = initial; anum <= final; anum++) {
+          add_atom(cvm::atom(anum));
+        }
+      }
+
+    }
+    if (cvm::get_error()) return COLVARS_ERROR;
+  } else {
+    cvm::error("Error: no valid definition for \"atomNumbersRange\", \""+
+               range_conf+"\".\n", INPUT_ERROR);
+    return COLVARS_ERROR;
+  }
+
+  return COLVARS_OK;
+}
+
+
+int cvm::atom_group::add_atom_name_residue_range(std::string const &psf_segid,
+                                                 std::string const &range_conf)
+{
+  if (range_conf.size()) {
+    std::istringstream is(range_conf);
+    std::string atom_name;
+    int initial, final;
+    char dash;
+    if ( (is >> atom_name) && (atom_name.size())  &&
+         (is >> initial) && (initial > 0) &&
+         (is >> dash) && (dash == '-') &&
+         (is >> final) && (final > 0) ) {
+
+      atoms_ids.reserve(atoms_ids.size() + (final - initial + 1));
+
+      if (b_scalable) {
+        for (int resid = initial; resid <= final; resid++) {
+          add_atom_id((cvm::proxy)->check_atom_id(resid, atom_name, psf_segid));
+        }
+      } else {
+        atoms.reserve(atoms.size() + (final - initial + 1));
+        for (int resid = initial; resid <= final; resid++) {
+          add_atom(cvm::atom(resid, atom_name, psf_segid));
+        }
+      }
+
+      if (cvm::get_error()) return COLVARS_ERROR;
+    } else {
+      cvm::error("Error: cannot parse definition for \""
+                 "atomNameResidueRange\", \""+
+                 range_conf+"\".\n");
+      return COLVARS_ERROR;
+    }
+  } else {
+    cvm::error("Error: atomNameResidueRange with empty definition.\n");
+    return COLVARS_ERROR;
+  }
+  return COLVARS_OK;
+}
+
+
+int cvm::atom_group::parse_fitting_options(std::string const &group_conf)
+{
+  bool b_defined_center = get_keyval(group_conf, "centerReference", b_center, false);
+  bool b_defined_rotate = get_keyval(group_conf, "rotateReference", b_rotate, false);
   // is the user setting explicit options?
   b_user_defined_fit = b_defined_center || b_defined_rotate;
 
-  get_keyval(group_conf, "enableFitGradients", b_fit_gradients, true, mode);
+  get_keyval(group_conf, "enableFitGradients", b_fit_gradients, true);
 
   if (b_center || b_rotate) {
 
     if (b_dummy)
       cvm::error("Error: centerReference or rotateReference "
-                  "cannot be defined for a dummy atom.\n");
+                 "cannot be defined for a dummy atom.\n");
 
     if (key_lookup(group_conf, "refPositionsGroup")) {
       // instead of this group, define another group to compute the fit
       if (ref_pos_group) {
         cvm::error("Error: the atom group \""+
-                    std::string(key)+"\" has already a reference group "
-                    "for the rototranslational fit, which was communicated by the "
-                    "colvar component.  You should not use refPositionsGroup "
-                    "in this case.\n");
+                   key+"\" has already a reference group "
+                   "for the rototranslational fit, which was communicated by the "
+                   "colvar component.  You should not use refPositionsGroup "
+                   "in this case.\n");
       }
-      cvm::log("Within atom group \""+std::string(key)+"\":\n");
+      cvm::log("Within atom group \""+key+"\":\n");
       ref_pos_group = new atom_group(group_conf, "refPositionsGroup");
 
       // regardless of the configuration, fit gradients must be calculated by refPositionsGroup
@@ -367,25 +618,25 @@ int cvm::atom_group::parse(std::string const &conf,
 
     atom_group *group_for_fit = ref_pos_group ? ref_pos_group : this;
 
-    get_keyval(group_conf, "refPositions", ref_pos, ref_pos, mode);
+    get_keyval(group_conf, "refPositions", ref_pos, ref_pos);
 
     std::string ref_pos_file;
-    if (get_keyval(group_conf, "refPositionsFile", ref_pos_file, std::string(""), mode)) {
+    if (get_keyval(group_conf, "refPositionsFile", ref_pos_file, std::string(""))) {
 
       if (ref_pos.size()) {
         cvm::error("Error: cannot specify \"refPositionsFile\" and "
-                    "\"refPositions\" at the same time.\n");
+                   "\"refPositions\" at the same time.\n");
       }
 
       std::string ref_pos_col;
       double ref_pos_col_value=0.0;
 
-      if (get_keyval(group_conf, "refPositionsCol", ref_pos_col, std::string(""), mode)) {
+      if (get_keyval(group_conf, "refPositionsCol", ref_pos_col, std::string(""))) {
         // if provided, use PDB column to select coordinates
-        bool found = get_keyval(group_conf, "refPositionsColValue", ref_pos_col_value, 0.0, mode);
+        bool found = get_keyval(group_conf, "refPositionsColValue", ref_pos_col_value, 0.0);
         if (found && ref_pos_col_value == 0.0)
           cvm::error("Error: refPositionsColValue, "
-                      "if provided, must be non-zero.\n");
+                     "if provided, must be non-zero.\n", INPUT_ERROR);
       } else {
         // if not, rely on existing atom indices for the group
         group_for_fit->create_sorted_ids();
@@ -393,7 +644,7 @@ int cvm::atom_group::parse(std::string const &conf,
       }
 
       cvm::load_coords(ref_pos_file.c_str(), ref_pos, group_for_fit->sorted_ids,
-                        ref_pos_col, ref_pos_col_value);
+                       ref_pos_col, ref_pos_col_value);
     }
 
     if (ref_pos.size()) {
@@ -401,21 +652,20 @@ int cvm::atom_group::parse(std::string const &conf,
       if (b_rotate) {
         if (ref_pos.size() != group_for_fit->size())
           cvm::error("Error: the number of reference positions provided("+
-                      cvm::to_str(ref_pos.size())+
-                      ") does not match the number of atoms within \""+
-                      std::string(key)+
-                      "\" ("+cvm::to_str(group_for_fit->size())+
-                      "): to perform a rotational fit, "+
-                      "these numbers should be equal.\n", INPUT_ERROR);
+                     cvm::to_str(ref_pos.size())+
+                     ") does not match the number of atoms within \""+
+                     key+
+                     "\" ("+cvm::to_str(group_for_fit->size())+
+                     "): to perform a rotational fit, "+
+                     "these numbers should be equal.\n", INPUT_ERROR);
       }
 
       // save the center of geometry of ref_pos and subtract it
       center_ref_pos();
 
     } else {
-#if(! defined(COLVARS_STANDALONE))
-      cvm::error("Error: no reference positions provided.\n");
-#endif
+      cvm::error("Error: no reference positions provided.\n", INPUT_ERROR);
+      return COLVARS_ERROR;
     }
 
     if (b_fit_gradients) {
@@ -424,35 +674,18 @@ int cvm::atom_group::parse(std::string const &conf,
     }
 
     if (b_rotate && !noforce) {
-      cvm::log("Warning: atom group \""+std::string(key)+
-                "\" will be aligned to a fixed orientation given by the reference positions provided.  "
-                "If the internal structure of the group changes too much (i.e. its RMSD is comparable "
-                "to its radius of gyration), the optimal rotation and its gradients may become discontinuous.  "
-                "If that happens, use refPositionsGroup (or a different definition for it if already defined) "
-                "to align the coordinates.\n");
+      cvm::log("Warning: atom group \""+key+
+               "\" will be aligned to a fixed orientation given by the reference positions provided.  "
+               "If the internal structure of the group changes too much (i.e. its RMSD is comparable "
+               "to its radius of gyration), the optimal rotation and its gradients may become discontinuous.  "
+               "If that happens, use refPositionsGroup (or a different definition for it if already defined) "
+               "to align the coordinates.\n");
       // initialize rot member data
       rot.request_group1_gradients(this->size());
     }
-
   }
 
-  if (cvm::debug())
-    cvm::log("Done initializing atom group with name \""+
-              std::string(key)+"\".\n");
-
-  this->check_keywords(group_conf, key);
-  if (cvm::get_error()) {
-    cvm::error("Error setting up atom group \""+std::string(key)+"\".");
-    return COLVARS_ERROR;
-  }
-
-  cvm::log("Atom group \""+std::string(key)+"\" defined, "+
-            cvm::to_str(this->size())+" atoms initialized: total mass = "+
-            cvm::to_str(this->total_mass)+".\n");
-
-  cvm::decrease_depth();
-
-  return (cvm::get_error() ? COLVARS_ERROR : COLVARS_OK);
+  return COLVARS_OK;
 }
 
 
@@ -463,17 +696,16 @@ int cvm::atom_group::create_sorted_ids(void)
     return COLVARS_OK;
 
   std::list<int> temp_id_list;
-  cvm::atom_iter ai;
-  for (ai = this->begin(); ai != this->end(); ai++) {
+  for (cvm::atom_iter ai = this->begin(); ai != this->end(); ai++) {
     temp_id_list.push_back(ai->id);
   }
   temp_id_list.sort();
   temp_id_list.unique();
   if (temp_id_list.size() != this->size()) {
     cvm::error("Error: duplicate atom IDs in atom group? (found " +
-                cvm::to_str(temp_id_list.size()) +
-                " unique atom IDs instead of" +
-                cvm::to_str(this->size()) + ").\n");
+               cvm::to_str(temp_id_list.size()) +
+               " unique atom IDs instead of" +
+               cvm::to_str(this->size()) + ").\n");
     return COLVARS_ERROR;
   }
   sorted_ids = std::vector<int> (temp_id_list.size());
@@ -486,13 +718,9 @@ int cvm::atom_group::create_sorted_ids(void)
   return (cvm::get_error() ? COLVARS_ERROR : COLVARS_OK);
 }
 
+
 void cvm::atom_group::center_ref_pos()
 {
-  // save the center of geometry of ref_pos and then subtract it from
-  // them; in this way it will be possible to use ref_pos also for
-  // the rotational fit
-  // This is called either by atom_group::parse or by CVCs that set
-  // reference positions (eg. RMSD, eigenvector)
   ref_pos_cog = cvm::atom_pos(0.0, 0.0, 0.0);
   std::vector<cvm::atom_pos>::iterator pi;
   for (pi = ref_pos.begin(); pi != ref_pos.end(); ++pi) {
@@ -504,12 +732,12 @@ void cvm::atom_group::center_ref_pos()
   }
 }
 
+
 void cvm::atom_group::read_positions()
 {
   if (b_dummy) return;
 
-  for (cvm::atom_iter ai = this->begin();
-       ai != this->end(); ai++) {
+  for (cvm::atom_iter ai = this->begin(); ai != this->end(); ai++) {
     ai->read_position();
   }
 
@@ -517,6 +745,26 @@ void cvm::atom_group::read_positions()
     ref_pos_group->read_positions();
 }
 
+
+int cvm::atom_group::calc_required_properties()
+{
+  if (b_dummy) return COLVARS_OK;
+
+  // TODO check if the com is needed?
+  calc_center_of_mass();
+  if (!b_scalable) {
+    // TODO check if calc_center_of_geometry() is needed without a fit?
+    calc_center_of_geometry();
+    if (b_center || b_rotate) {
+      calc_apply_roto_translation();
+    }
+  }
+
+  // TODO calculate elements of scalable cvc's here before reduction
+
+  return (cvm::get_error() ? COLVARS_ERROR : COLVARS_OK);
+}
+
 void cvm::atom_group::calc_apply_roto_translation()
 {
   atom_group *fit_group = ref_pos_group ? ref_pos_group : this;
@@ -524,10 +772,7 @@ void cvm::atom_group::calc_apply_roto_translation()
   if (b_center) {
     // center on the origin first
     cvm::atom_pos const cog = fit_group->center_of_geometry();
-    for (cvm::atom_iter ai = this->begin();
-         ai != this->end(); ai++) {
-      ai->pos -= cog;
-    }
+    apply_translation(-1.0 * cog);
   }
 
   if (b_rotate) {
@@ -535,38 +780,53 @@ void cvm::atom_group::calc_apply_roto_translation()
     // true, around the origin otherwise)
     rot.calc_optimal_rotation(fit_group->positions(), ref_pos);
 
-    for (cvm::atom_iter ai = this->begin();
-         ai != this->end(); ai++) {
+    for (cvm::atom_iter ai = this->begin(); ai != this->end(); ai++) {
       ai->pos = rot.rotate(ai->pos);
     }
   }
 
   if (b_center) {
     // align with the center of geometry of ref_pos
-    for (cvm::atom_iter ai = this->begin();
-         ai != this->end(); ai++) {
-      ai->pos += ref_pos_cog;
-    }
+    apply_translation(ref_pos_cog);
+    // update the center of geometry for external use
+    cog = ref_pos_cog;
   }
+
+  // recalculate the center of mass
+  calc_center_of_mass();
 }
 
 void cvm::atom_group::apply_translation(cvm::rvector const &t)
 {
-  if (b_dummy) return;
+  if (b_dummy) {
+    cvm::error("Error: cannot translate the coordinates of a dummy atom group.\n", INPUT_ERROR);
+    return;
+  }
 
-  for (cvm::atom_iter ai = this->begin();
-       ai != this->end(); ai++) {
+  if (b_scalable) {
+    cvm::error("Error: cannot translate the coordinates of a scalable atom group.\n", INPUT_ERROR);
+    return;
+  }
+
+  for (cvm::atom_iter ai = this->begin(); ai != this->end(); ai++) {
     ai->pos += t;
   }
 }
 
 void cvm::atom_group::apply_rotation(cvm::rotation const &rot)
 {
-  if (b_dummy) return;
+  if (b_dummy) {
+    cvm::error("Error: cannot rotate the coordinates of a dummy atom group.\n", INPUT_ERROR);
+    return;
+  }
 
-  for (cvm::atom_iter ai = this->begin();
-       ai != this->end(); ai++) {
-    ai->pos = rot.rotate(ai->pos);
+  if (b_scalable) {
+    cvm::error("Error: cannot rotate the coordinates of a scalable atom group.\n", INPUT_ERROR);
+    return;
+  }
+
+  for (cvm::atom_iter ai = this->begin(); ai != this->end(); ai++) {
+    ai->pos = rot.rotate(ai->pos - center_of_geometry()) + center_of_geometry();
   }
 }
 
@@ -577,16 +837,14 @@ void cvm::atom_group::read_velocities()
 
   if (b_rotate) {
 
-    for (cvm::atom_iter ai = this->begin();
-         ai != this->end(); ai++) {
+    for (cvm::atom_iter ai = this->begin(); ai != this->end(); ai++) {
       ai->read_velocity();
       ai->vel = rot.rotate(ai->vel);
     }
 
   } else {
 
-    for (cvm::atom_iter ai = this->begin();
-         ai != this->end(); ai++) {
+    for (cvm::atom_iter ai = this->begin(); ai != this->end(); ai++) {
       ai->read_velocity();
     }
   }
@@ -598,47 +856,63 @@ void cvm::atom_group::read_system_forces()
 
   if (b_rotate) {
 
-    for (cvm::atom_iter ai = this->begin();
-         ai != this->end(); ai++) {
+    for (cvm::atom_iter ai = this->begin(); ai != this->end(); ai++) {
       ai->read_system_force();
       ai->system_force = rot.rotate(ai->system_force);
     }
 
   } else {
 
-    for (cvm::atom_iter ai = this->begin();
-         ai != this->end(); ai++) {
+    for (cvm::atom_iter ai = this->begin(); ai != this->end(); ai++) {
       ai->read_system_force();
     }
   }
 }
 
-cvm::atom_pos cvm::atom_group::center_of_geometry() const
-{
-  if (b_dummy)
-    return dummy_atom_pos;
 
-  cvm::atom_pos cog(0.0, 0.0, 0.0);
-  for (cvm::atom_const_iter ai = this->begin();
-       ai != this->end(); ai++) {
-    cog += ai->pos;
+int cvm::atom_group::calc_center_of_geometry()
+{
+  if (b_dummy) {
+    cog = dummy_atom_pos;
+  } else {
+    cog.reset();
+    for (cvm::atom_const_iter ai = this->begin(); ai != this->end(); ai++) {
+      cog += ai->pos;
+    }
+    cog /= this->size();
   }
-  cog /= this->size();
-  return cog;
+  return COLVARS_OK;
 }
 
-cvm::atom_pos cvm::atom_group::center_of_mass() const
-{
-  if (b_dummy)
-    return dummy_atom_pos;
 
-  cvm::atom_pos com(0.0, 0.0, 0.0);
-  for (cvm::atom_const_iter ai = this->begin();
-       ai != this->end(); ai++) {
-    com += ai->mass * ai->pos;
+int cvm::atom_group::calc_center_of_mass()
+{
+  if (b_dummy) {
+    com = dummy_atom_pos;
+  } else if (b_scalable) {
+    com = (cvm::proxy)->get_atom_group_com(index);
+  } else {
+    com.reset();
+    for (cvm::atom_const_iter ai = this->begin(); ai != this->end(); ai++) {
+      com += ai->mass * ai->pos;
+    }
+    com /= total_mass;
   }
-  com /= this->total_mass;
-  return com;
+  return COLVARS_OK;
+}
+
+
+int cvm::atom_group::calc_dipole(cvm::atom_pos const &com)
+{
+  if (b_dummy) {
+    cvm::error("Error: trying to compute the dipole of an empty group.\n", INPUT_ERROR);
+    return COLVARS_ERROR;
+  }
+  dip.reset();
+  for (cvm::atom_const_iter ai = this->begin(); ai != this->end(); ai++) {
+    dip += ai->charge * (ai->pos - com);
+  }
+  return COLVARS_OK;
 }
 
 
@@ -646,9 +920,13 @@ void cvm::atom_group::set_weighted_gradient(cvm::rvector const &grad)
 {
   if (b_dummy) return;
 
-  for (cvm::atom_iter ai = this->begin();
-       ai != this->end(); ai++) {
-    ai->grad = (ai->mass/this->total_mass) * grad;
+  if (b_scalable) {
+    scalar_com_gradient = grad;
+    return;
+  }
+
+  for (cvm::atom_iter ai = this->begin(); ai != this->end(); ai++) {
+    ai->grad = (ai->mass/total_mass) * grad;
   }
 }
 
@@ -670,8 +948,8 @@ void cvm::atom_group::calc_fit_gradients()
     for (size_t i = 0; i < this->size(); i++) {
       // need to bring the gradients in original frame first
       cvm::rvector const atom_grad = b_rotate ?
-        (rot.inverse()).rotate((*this)[i].grad) :
-        (*this)[i].grad;
+        (rot.inverse()).rotate(atoms[i].grad) :
+        atoms[i].grad;
       for (size_t j = 0; j < group_for_fit->size(); j++) {
         group_for_fit->fit_gradients[j] +=
           (-1.0)/(cvm::real(group_for_fit->size())) *
@@ -684,16 +962,16 @@ void cvm::atom_group::calc_fit_gradients()
 
     // add the rotation matrix contribution to the gradients
     cvm::rotation const rot_inv = rot.inverse();
-    cvm::atom_pos const cog = this->center_of_geometry();
+    cvm::atom_pos const cog = center_of_geometry();
 
     for (size_t i = 0; i < this->size(); i++) {
 
-      cvm::atom_pos const pos_orig = rot_inv.rotate((b_center ? ((*this)[i].pos - cog) : ((*this)[i].pos)));
+      cvm::atom_pos const pos_orig = rot_inv.rotate((b_center ? (atoms[i].pos - cog) : (atoms[i].pos)));
 
       for (size_t j = 0; j < group_for_fit->size(); j++) {
         // calculate \partial(R(q) \vec{x}_i)/\partial q) \cdot \partial\xi/\partial\vec{x}_i
         cvm::quaternion const dxdq =
-          rot.q.position_derivative_inner(pos_orig, (*this)[i].grad);
+          rot.q.position_derivative_inner(pos_orig, atoms[i].grad);
         // multiply by \cdot {\partial q}/\partial\vec{x}_j and add it to the fit gradients
         for (size_t iq = 0; iq < 4; iq++) {
           group_for_fit->fit_gradients[j] += dxdq[iq] * rot.dQ0_1[j][iq];
@@ -710,7 +988,12 @@ std::vector<cvm::atom_pos> cvm::atom_group::positions() const
 {
   if (b_dummy) {
     cvm::error("Error: positions are not available "
-                      "from a dummy atom group.\n");
+               "from a dummy atom group.\n", INPUT_ERROR);
+  }
+
+  if (b_scalable) {
+    cvm::error("Error: atomic positions are not available "
+               "from a scalable atom group.\n", INPUT_ERROR);
   }
 
   std::vector<cvm::atom_pos> x(this->size(), 0.0);
@@ -726,7 +1009,12 @@ std::vector<cvm::atom_pos> cvm::atom_group::positions_shifted(cvm::rvector const
 {
   if (b_dummy) {
     cvm::error("Error: positions are not available "
-                 "from a dummy atom group.\n");
+               "from a dummy atom group.\n", INPUT_ERROR);
+  }
+
+  if (b_scalable) {
+    cvm::error("Error: atomic positions are not available "
+               "from a scalable atom group.\n", INPUT_ERROR);
   }
 
   std::vector<cvm::atom_pos> x(this->size(), 0.0);
@@ -742,7 +1030,12 @@ std::vector<cvm::rvector> cvm::atom_group::velocities() const
 {
   if (b_dummy) {
     cvm::error("Error: velocities are not available "
-                 "from a dummy atom group.\n");
+               "from a dummy atom group.\n", INPUT_ERROR);
+  }
+
+  if (b_scalable) {
+    cvm::error("Error: atomic velocities are not available "
+               "from a scalable atom group.\n", INPUT_ERROR);
   }
 
   std::vector<cvm::rvector> v(this->size(), 0.0);
@@ -758,7 +1051,12 @@ std::vector<cvm::rvector> cvm::atom_group::system_forces() const
 {
   if (b_dummy) {
     cvm::error("Error: system forces are not available "
-                 "from a dummy atom group.\n");
+               "from a dummy atom group.\n", INPUT_ERROR);
+  }
+
+  if (b_scalable) {
+    cvm::error("Error: atomic system forces are not available "
+               "from a scalable atom group.\n", INPUT_ERROR);
   }
 
   std::vector<cvm::rvector> f(this->size(), 0.0);
@@ -773,8 +1071,12 @@ std::vector<cvm::rvector> cvm::atom_group::system_forces() const
 cvm::rvector cvm::atom_group::system_force() const
 {
   if (b_dummy) {
-    cvm::error("Error: system forces are not available "
-                "from a dummy atom group.\n");
+    cvm::error("Error: total system forces are not available "
+               "from a dummy atom group.\n", INPUT_ERROR);
+  }
+
+  if (b_scalable) {
+    return (cvm::proxy)->get_atom_group_system_force(index);
   }
 
   cvm::rvector f(0.0);
@@ -787,12 +1089,21 @@ cvm::rvector cvm::atom_group::system_force() const
 
 void cvm::atom_group::apply_colvar_force(cvm::real const &force)
 {
+  if (cvm::debug()) {
+    log("Communicating a colvar force from atom group to the MD engine.\n");
+  }
+
   if (b_dummy)
     return;
 
   if (noforce) {
     cvm::error("Error: sending a force to a group that has "
-                "\"enableForces\" set to off.\n");
+               "\"enableForces\" set to off.\n");
+    return;
+  }
+
+  if (b_scalable) {
+    (cvm::proxy)->apply_atom_group_force(index, force * scalar_com_gradient);
     return;
   }
 
@@ -800,15 +1111,13 @@ void cvm::atom_group::apply_colvar_force(cvm::real const &force)
 
     // rotate forces back to the original frame
     cvm::rotation const rot_inv = rot.inverse();
-    for (cvm::atom_iter ai = this->begin();
-         ai != this->end(); ai++) {
+    for (cvm::atom_iter ai = this->begin(); ai != this->end(); ai++) {
       ai->apply_force(rot_inv.rotate(force * ai->grad));
     }
 
   } else {
 
-    for (cvm::atom_iter ai = this->begin();
-         ai != this->end(); ai++) {
+    for (cvm::atom_iter ai = this->begin(); ai != this->end(); ai++) {
       ai->apply_force(force * ai->grad);
     }
   }
@@ -841,23 +1150,25 @@ void cvm::atom_group::apply_force(cvm::rvector const &force)
 
   if (noforce) {
     cvm::error("Error: sending a force to a group that has "
-                "\"disableForces\" defined.\n");
+               "\"disableForces\" defined.\n");
     return;
   }
 
+  if (b_scalable) {
+    (cvm::proxy)->apply_atom_group_force(index, force);
+  }
+
   if (b_rotate) {
 
     cvm::rotation const rot_inv = rot.inverse();
-    for (cvm::atom_iter ai = this->begin();
-         ai != this->end(); ai++) {
-      ai->apply_force(rot_inv.rotate((ai->mass/this->total_mass) * force));
+    for (cvm::atom_iter ai = this->begin(); ai != this->end(); ai++) {
+      ai->apply_force(rot_inv.rotate((ai->mass/total_mass) * force));
     }
 
   } else {
 
-    for (cvm::atom_iter ai = this->begin();
-         ai != this->end(); ai++) {
-      ai->apply_force((ai->mass/this->total_mass) * force);
+    for (cvm::atom_iter ai = this->begin(); ai != this->end(); ai++) {
+      ai->apply_force((ai->mass/total_mass) * force);
     }
   }
 }
@@ -870,11 +1181,11 @@ void cvm::atom_group::apply_forces(std::vector<cvm::rvector> const &forces)
 
   if (noforce)
     cvm::error("Error: sending a force to a group that has "
-                "\"disableForces\" defined.\n");
+               "\"disableForces\" defined.\n");
 
   if (forces.size() != this->size()) {
     cvm::error("Error: trying to apply an array of forces to an atom "
-                "group which does not have the same length.\n");
+               "group which does not have the same length.\n");
   }
 
   if (b_rotate) {
diff --git a/lib/colvars/colvaratoms.h b/lib/colvars/colvaratoms.h
index ef3bbcb39a..746d4c2918 100644
--- a/lib/colvars/colvaratoms.h
+++ b/lib/colvars/colvaratoms.h
@@ -6,43 +6,44 @@
 #include "colvarmodule.h"
 #include "colvarparse.h"
 
+
 /// \brief Stores numeric id, mass and all mutable data for an atom,
 /// mostly used by a \link cvc \endlink
 ///
-/// This class may be used (although not necessarily) to keep atomic
-/// data (id, mass, position and collective variable derivatives)
-/// altogether.  There may be multiple instances with identical
+/// This class may be used to keep atomic data such as id, mass,
+/// position and collective variable derivatives) altogether.
+/// There may be multiple instances with identical
 /// numeric id, all acting independently: forces communicated through
 /// these instances will be summed together.
-///
-/// Read/write operations depend on the underlying code: hence, some
-/// member functions are defined in colvarproxy_xxx.h.
+
 class colvarmodule::atom {
 
 protected:
 
-  /// \brief Index in the list of atoms involved by the colvars (\b
-  /// NOT in the global topology!)
-  int           index;
+  /// Index in the colvarproxy arrays (\b NOT in the global topology!)
+  int index;
 
 public:
 
-  /// Internal identifier (zero-based)
-  int              id;
+  /// Identifier for the MD program (0-based)
+  int             id;
 
   /// Mass
-  cvm::real      mass;
+  cvm::real       mass;
+
+  /// Charge
+  cvm::real       charge;
 
   /// \brief Current position (copied from the program, can be
-  /// manipulated)
+  /// modified if necessary)
   cvm::atom_pos   pos;
 
   /// \brief Current velocity (copied from the program, can be
-  /// manipulated)
+  /// modified if necessary)
   cvm::rvector    vel;
 
   /// \brief System force at the previous step (copied from the
-  /// program, can be manipulated)
+  /// program, can be modified if necessary)
   cvm::rvector    system_force;
 
   /// \brief Gradient of a scalar collective variable with respect
@@ -57,13 +58,13 @@ public:
   /// implementation
   cvm::rvector   grad;
 
-  /// \brief Default constructor, setting index and id to invalid numbers
-  atom() : index(-1), id(-1) { reset_data(); }
+  /// \brief Default constructor (sets index and id both to -1)
+  atom();
 
   /// \brief Initialize an atom for collective variable calculation
   /// and get its internal identifier \param atom_number Atom index in
   /// the system topology (starting from 1)
-  atom(int const &atom_number);
+  atom(int atom_number);
 
   /// \brief Initialize an atom for collective variable calculation
   /// and get its internal identifier \param residue Residue number
@@ -71,8 +72,8 @@ public:
   /// segment_id For PSF topologies, the segment identifier; for other
   /// type of topologies, may not be required
   atom(cvm::residue_id const &residue,
-        std::string const     &atom_name,
-        std::string const     &segment_id = std::string(""));
+       std::string const     &atom_name,
+       std::string const     &segment_id);
 
   /// Copy constructor
   atom(atom const &a);
@@ -80,57 +81,176 @@ public:
   /// Destructor
   ~atom();
 
-  /// Set non-constant data (everything except id and mass) to zero
-  inline void reset_data() {
-    pos = atom_pos(0.0);
-    vel = grad = system_force = rvector(0.0);
+  /// Set mutable data (everything except id and mass) to zero; update mass
+  inline void reset_data()
+  {
+    pos = cvm::atom_pos(0.0);
+    vel = grad = system_force = cvm::rvector(0.0);
+  }
+
+  /// Get the latest value of the mass
+  inline void update_mass()
+  {
+    mass = (cvm::proxy)->get_atom_mass(index);
+  }
+
+  /// Get the latest value of the charge
+  inline void update_charge()
+  {
+    charge = (cvm::proxy)->get_atom_charge(index);
   }
 
   /// Get the current position
-  void read_position();
+  inline void read_position()
+  {
+    pos = (cvm::proxy)->get_atom_position(index);
+  }
 
   /// Get the current velocity
-  void read_velocity();
+  inline void read_velocity()
+  {
+    vel = (cvm::proxy)->get_atom_velocity(index);
+  }
 
   /// Get the system force
-  void read_system_force();
+  inline void read_system_force()
+  {
+    system_force = (cvm::proxy)->get_atom_system_force(index);
+  }
 
   /// \brief Apply a force to the atom
   ///
-  /// The force will be used later by the MD integrator, the
-  /// collective variables module does not integrate equations of
-  /// motion.  Multiple calls to this function by either the same
+  /// Note: the force is not applied instantly, but will be used later
+  /// by the MD integrator (the colvars module does not integrate
+  /// equations of motion.
+  ///
+  /// Multiple calls to this function by either the same
   /// \link atom \endlink object or different objects with identical
-  /// \link id \endlink, will all add to the existing MD force.
-  void apply_force(cvm::rvector const &new_force);
+  /// \link id \endlink will all be added together.
+  inline void apply_force(cvm::rvector const &new_force) const
+  {
+    (cvm::proxy)->apply_atom_force(index, new_force);
+  }
 };
 
 
 
-
 /// \brief Group of \link atom \endlink objects, mostly used by a
-/// \link cvc \endlink
-///
-/// This class inherits from \link colvarparse \endlink and from
-/// std::vector<colvarmodule::atom>, and hence all functions and
-/// operators (including the bracket operator, group[i]) can be used
-/// on an \link atom_group \endlink object.  It can be initialized as
-/// a vector, or by parsing a keyword in the configuration.
+/// \link cvc \endlink object to gather all atomic data
 class colvarmodule::atom_group
-  : public std::vector<cvm::atom>,
-    public colvarparse
+  : public colvarparse
 {
 public:
-  // Note: all members here are kept public, to allow any
-  // object accessing and manipulating them
 
+  /// \brief Initialize the group by looking up its configuration
+  /// string in conf and parsing it; this is actually done by parse(),
+  /// which is a member function so that a group can be initialized
+  /// also after construction
+  atom_group(std::string const &conf,
+             char const        *key);
+
+  /// \brief Keyword used to define the group
+  // TODO Make this field part of the data structures that link a group to a CVC
+  std::string key;
+
+  /// \brief Set default values for common flags
+  int init();
+
+  /// \brief Update data required to calculate cvc's
+  int setup();
+
+  /// \brief Initialize the group by looking up its configuration
+  /// string in conf and parsing it
+  int parse(std::string const &conf);
+
+  int add_atom_numbers(std::string const &numbers_conf);
+  int add_index_group(std::string const &index_group_name);
+  int add_atom_numbers_range(std::string const &range_conf);
+  int add_atom_name_residue_range(std::string const &psf_segid,
+                                  std::string const &range_conf);
+  int parse_fitting_options(std::string const &group_conf);
+
+  /// \brief Initialize the group after a (temporary) vector of atoms
+  atom_group(std::vector<cvm::atom> const &atoms_in);
+
+  /// \brief Add an atom object to this group
+  int add_atom(cvm::atom const &a);
+
+  /// \brief Add an atom ID to this group (the actual atomicdata will be not be handled by the group)
+  int add_atom_id(int aid);
+
+  /// \brief Remove an atom object from this group
+  int remove_atom(cvm::atom_iter ai);
+
+  /// \brief Re-initialize the total mass of a group.
+  /// This is needed in case the hosting MD code has an option to
+  /// change atom masses after their initialization.
+  void reset_mass(std::string &name, int i, int j);
+
+  /// \brief Whether or not the properties of this group will be computed in parallel
+  bool b_scalable;
+
+  /// \brief Default constructor
+  atom_group();
+
+  /// \brief Destructor
+  ~atom_group();
+
+protected:
+
+  /// \brief Array of atom objects
+  std::vector<cvm::atom> atoms;
+
+  /// \brief Array of atom identifiers for the MD program (0-based)
+  std::vector<int> atoms_ids;
+
+  /// \brief Dummy atom position
+  cvm::atom_pos dummy_atom_pos;
+
+  /// \brief Index in the colvarproxy arrays (if the group is scalable)
+  int index;
+
+public:
+
+  inline cvm::atom & operator [] (size_t const i)
+  {
+    return atoms[i];
+  }
+
+  inline cvm::atom const & operator [] (size_t const i) const
+  {
+    return atoms[i];
+  }
+
+  inline cvm::atom_iter begin()
+  {
+    return atoms.begin();
+  }
+
+  inline cvm::atom_const_iter begin() const
+  {
+    return atoms.begin();
+  }
+
+  inline cvm::atom_iter end()
+  {
+    return atoms.end();
+  }
+
+  inline cvm::atom_const_iter end() const
+  {
+    return atoms.end();
+  }
+
+  inline size_t size() const
+  {
+    return atoms.size();
+  }
 
   /// \brief If this option is on, this group merely acts as a wrapper
   /// for a fixed position; any calls to atoms within or to
   /// functions that return disaggregated data will fail
   bool b_dummy;
-  /// \brief dummy atom position
-  cvm::atom_pos dummy_atom_pos;
 
   /// Sorted list of zero-based (internal) atom ids
   /// (populated on-demand by create_sorted_ids)
@@ -177,56 +297,35 @@ public:
 
   /// Total mass of the atom group
   cvm::real total_mass;
+  void update_total_mass();
+
+  /// Total charge of the atom group
+  cvm::real total_charge;
+  void update_total_charge();
 
   /// \brief Don't apply any force on this group (use its coordinates
   /// only to calculate a colvar)
   bool        noforce;
 
-
-  /// \brief Initialize the group by looking up its configuration
-  /// string in conf and parsing it; this is actually done by parse(),
-  /// which is a member function so that a group can be initialized
-  /// also after construction
-  atom_group(std::string const &conf,
-              char const        *key);
-
-  /// \brief Initialize the group by looking up its configuration
-  /// string in conf and parsing it
-  int parse(std::string const &conf,
-              char const        *key);
-
-  /// \brief Initialize the group after a temporary vector of atoms
-  atom_group(std::vector<cvm::atom> const &atoms);
-
-  /// \brief Add an atom to this group
-  void add_atom(cvm::atom const &a);
-
-  /// \brief Re-initialize the total mass of a group.
-  /// This is needed in case the hosting MD code has an option to
-  /// change atom masses after their initialization.
-  void reset_mass(std::string &name, int i, int j);
-
-  /// \brief Default constructor
-  atom_group();
-
-  /// \brief Destructor
-  ~atom_group();
-
-  /// \brief Get the current positions; if b_center or b_rotate are
-  /// true, calc_apply_roto_translation() will be called too
+  /// \brief Get the current positions
   void read_positions();
 
   /// \brief (Re)calculate the optimal roto-translation
   void calc_apply_roto_translation();
 
-  /// \brief Save center of geometry fo ref positions,
-  /// then subtract it
+  /// \brief Save aside the center of geometry of the reference positions,
+  /// then subtract it from them
+  ///
+  /// In this way it will be possible to use ref_pos also for the
+  /// rotational fit.
+  /// This is called either by atom_group::parse or by CVCs that assign
+  /// reference positions (eg. RMSD, eigenvector).
   void center_ref_pos();
 
   /// \brief Move all positions
   void apply_translation(cvm::rvector const &t);
 
-  /// \brief Rotate all positions
+  /// \brief Rotate all positions around the center of geometry
   void apply_rotation(cvm::rotation const &q);
 
 
@@ -243,36 +342,68 @@ public:
   /// Call reset_data() for each atom
   inline void reset_atoms_data()
   {
-    for (cvm::atom_iter ai = this->begin(); ai != this->end(); ai++)
+    for (cvm::atom_iter ai = atoms.begin(); ai != atoms.end(); ai++)
       ai->reset_data();
     if (ref_pos_group)
       ref_pos_group->reset_atoms_data();
   }
 
+  /// \brief Recompute all mutable quantities that are required to compute CVCs
+  int calc_required_properties();
+
   /// \brief Return a copy of the current atom positions
   std::vector<cvm::atom_pos> positions() const;
 
+  /// \brief Calculate the center of geometry of the atomic positions, assuming
+  /// that they are already pbc-wrapped
+  int calc_center_of_geometry();
+private:
+  /// \brief Center of geometry
+  cvm::atom_pos cog;
+public:
+  /// \brief Return the center of geometry of the atomic positions
+  inline cvm::atom_pos center_of_geometry() const
+  {
+    return cog;
+  }
+
+  /// \brief Calculate the center of mass of the atomic positions, assuming that
+  /// they are already pbc-wrapped
+  int calc_center_of_mass();
+private:
+  /// \brief Center of mass
+  cvm::atom_pos com;
+  /// \brief The derivative of a scalar variable with respect to the COM
+  // TODO for scalable calculations of more complex variables (e.g. rotation),
+  // use a colvarvalue of vectors to hold the entire derivative
+  cvm::rvector scalar_com_gradient;
+public:
+  /// \brief Return the center of mass of the atomic positions
+  inline cvm::atom_pos center_of_mass() const
+  {
+    return com;
+  }
+
   /// \brief Return a copy of the current atom positions, shifted by a constant vector
   std::vector<cvm::atom_pos> positions_shifted(cvm::rvector const &shift) const;
 
-  /// \brief Return the center of geometry of the positions, assuming
-  /// that coordinates are already pbc-wrapped
-  cvm::atom_pos center_of_geometry() const;
-
-  /// \brief Return the center of mass of the positions, assuming that
-  /// coordinates are already pbc-wrapped
-  cvm::atom_pos center_of_mass() const;
-
-  /// \brief Atom positions at the previous step
-  std::vector<cvm::atom_pos> old_pos;
-
-
   /// \brief Return a copy of the current atom velocities
   std::vector<cvm::rvector> velocities() const;
 
+  ///\brief Calculate the dipole of the atom group around the specified center
+  int calc_dipole(cvm::atom_pos const &com);
+private:
+  cvm::rvector dip;
+public:
+  ///\brief Return the (previously calculated) dipole of the atom group
+  inline cvm::rvector dipole() const
+  {
+    return dip;
+  }
 
   /// \brief Return a copy of the system forces
   std::vector<cvm::rvector> system_forces() const;
+
   /// \brief Return a copy of the aggregated total force on the group
   cvm::rvector system_force() const;
 
diff --git a/lib/colvars/colvarcomp.cpp b/lib/colvars/colvarcomp.cpp
index c05ab3f98b..88e44ddd86 100644
--- a/lib/colvars/colvarcomp.cpp
+++ b/lib/colvars/colvarcomp.cpp
@@ -46,12 +46,14 @@ colvar::cvc::cvc(std::string const &conf)
 
 
 void colvar::cvc::parse_group(std::string const &conf,
-                               char const *group_key,
-                               cvm::atom_group &group,
-                               bool optional)
+                              char const *group_key,
+                              cvm::atom_group &group,
+                              bool optional)
 {
   if (key_lookup(conf, group_key)) {
-    if (group.parse(conf, group_key) != COLVARS_OK) {
+    // TODO turn on scalable flag for group objects in cvc init function
+    group.key = group_key;
+    if (group.parse(conf) != COLVARS_OK) {
       cvm::error("Error parsing definition for atom group \""+
                          std::string(group_key)+"\".\n");
       return;
@@ -130,10 +132,7 @@ void colvar::cvc::debug_gradients(cvm::atom_group &group)
       group.read_positions();
       // change one coordinate
       group[ia].pos[id] += cvm::debug_gradients_step_size;
-      // (re)do the fit (if defined)
-      if (group.b_center || group.b_rotate) {
-        group.calc_apply_roto_translation();
-      }
+      group.calc_required_properties();
       calc_value();
       cvm::real x_1 = x.real_value;
       if ((x.type() == colvarvalue::type_vector) && (x.size() == 1)) x_1 = x[0];
@@ -167,7 +166,7 @@ void colvar::cvc::debug_gradients(cvm::atom_group &group)
 //         ref.read_positions();
 //         // change one coordinate
 //         ref[ia].pos[id] += cvm::debug_gradients_step_size;
-//         group.calc_apply_roto_translation();
+//         group.update();
 //         calc_value();
 //         cvm::real const x_1 = x.real_value;
 //         cvm::log("refPosGroup atom "+cvm::to_str(ia)+", component "+cvm::to_str (id)+":\n");
diff --git a/lib/colvars/colvarcomp.h b/lib/colvars/colvarcomp.h
index 0a66253b1d..2f0e4b43b7 100644
--- a/lib/colvars/colvarcomp.h
+++ b/lib/colvars/colvarcomp.h
@@ -670,6 +670,49 @@ public:
                                   colvarvalue const &x2) const;
 };
 
+/// \brief Colvar component: angle between the dipole of a molecule and an axis
+/// formed by two groups of atoms(colvarvalue::type_scalar type, range [0:PI])
+class colvar::dipole_angle
+  : public colvar::cvc
+{
+protected:
+
+  /// Dipole atom group
+  cvm::atom_group group1;
+  /// Atom group
+  cvm::atom_group group2;
+  /// Atom group
+  cvm::atom_group group3;
+
+  /// Inter site vectors
+  cvm::rvector r21, r23;
+  /// Inter site vector norms
+  cvm::real r21l, r23l;
+  /// Derivatives wrt group centers of mass
+  cvm::rvector dxdr1, dxdr3;
+
+  /// Compute system force on first site only to avoid unwanted
+  /// coupling to other colvars (see e.g. Ciccotti et al., 2005)
+  /// (or to allow dummy atoms)
+  bool b_1site_force;
+public:
+
+  /// Initialize by parsing the configuration
+  dipole_angle (std::string const &conf);
+  /// \brief Initialize the three groups after three atoms
+  dipole_angle (cvm::atom const &a1, cvm::atom const &a2, cvm::atom const &a3);
+  dipole_angle();
+  virtual inline ~dipole_angle() {}
+  virtual void calc_value();
+  virtual void calc_gradients();
+  virtual void apply_force (colvarvalue const &force);
+  virtual cvm::real dist2 (colvarvalue const &x1,
+                           colvarvalue const &x2) const;
+  virtual colvarvalue dist2_lgrad (colvarvalue const &x1,
+                                   colvarvalue const &x2) const;
+  virtual colvarvalue dist2_rgrad (colvarvalue const &x1,
+                                   colvarvalue const &x2) const;
+};
 
 /// \brief Colvar component: dihedral between the centers of mass of
 /// four groups (colvarvalue::type_scalar type, range [-PI:PI])
@@ -1190,6 +1233,7 @@ simple_scalar_dist_functions(distance)
 simple_scalar_dist_functions(distance_xy)
 simple_scalar_dist_functions(distance_inv)
 simple_scalar_dist_functions(angle)
+simple_scalar_dist_functions(dipole_angle)
 simple_scalar_dist_functions(coordnum)
 simple_scalar_dist_functions(selfcoordnum)
 simple_scalar_dist_functions(h_bond)
diff --git a/lib/colvars/colvarcomp_angles.cpp b/lib/colvars/colvarcomp_angles.cpp
index 726b6befcc..35b98c0e46 100644
--- a/lib/colvars/colvarcomp_angles.cpp
+++ b/lib/colvars/colvarcomp_angles.cpp
@@ -29,9 +29,9 @@ colvar::angle::angle(std::string const &conf)
 colvar::angle::angle(cvm::atom const &a1,
                       cvm::atom const &a2,
                       cvm::atom const &a3)
-  : group1(std::vector<cvm::atom> (1, a1)),
-    group2(std::vector<cvm::atom> (1, a2)),
-    group3(std::vector<cvm::atom> (1, a3))
+  : group1(std::vector<cvm::atom>(1, a1)),
+    group2(std::vector<cvm::atom>(1, a2)),
+    group3(std::vector<cvm::atom>(1, a3))
 {
   function_type = "angle";
   b_inverse_gradients = true;
@@ -95,6 +95,12 @@ void colvar::angle::calc_gradients()
     group3[i].grad = (group3[i].mass/group3.total_mass) *
       (dxdr3);
   }
+
+  if (b_debug_gradients) {
+    debug_gradients(group1);
+    debug_gradients(group2);
+    debug_gradients(group3);
+  }
 }
 
 void colvar::angle::calc_force_invgrads()
@@ -143,6 +149,116 @@ void colvar::angle::apply_force(colvarvalue const &force)
 
 
 
+colvar::dipole_angle::dipole_angle(std::string const &conf)
+  : cvc(conf)
+{
+  function_type = "dipole_angle";
+  parse_group(conf, "group1", group1);
+  parse_group(conf, "group2", group2);
+  parse_group(conf, "group3", group3);
+
+  atom_groups.push_back(&group1);
+  atom_groups.push_back(&group2);
+  atom_groups.push_back(&group3);
+  if (get_keyval(conf, "oneSiteSystemForce", b_1site_force, false)) {
+    cvm::log("Computing system force on group 1 only");
+  }
+  x.type(colvarvalue::type_scalar);
+}
+
+
+colvar::dipole_angle::dipole_angle(cvm::atom const &a1,
+                      cvm::atom const &a2,
+                      cvm::atom const &a3)
+  : group1(std::vector<cvm::atom>(1, a1)),
+    group2(std::vector<cvm::atom>(1, a2)),
+    group3(std::vector<cvm::atom>(1, a3))
+{
+  function_type = "dipole_angle";
+  b_1site_force = false;
+  atom_groups.push_back(&group1);
+  atom_groups.push_back(&group2);
+  atom_groups.push_back(&group3);
+
+  x.type(colvarvalue::type_scalar);
+}
+
+
+colvar::dipole_angle::dipole_angle()
+{
+  function_type = "dipole_angle";
+  x.type(colvarvalue::type_scalar);
+}
+
+
+void colvar::dipole_angle::calc_value()
+{
+  cvm::atom_pos const g1_pos = group1.center_of_mass();
+  cvm::atom_pos const g2_pos = group2.center_of_mass();
+  cvm::atom_pos const g3_pos = group3.center_of_mass();
+
+  group1.calc_dipole(g1_pos);
+
+  r21 = group1.dipole();
+  r21l = r21.norm();
+  r23  = cvm::position_distance(g2_pos, g3_pos);
+  r23l = r23.norm();
+
+  cvm::real     const cos_theta = (r21*r23)/(r21l*r23l);
+
+  x.real_value = (180.0/PI) * std::acos(cos_theta);
+}
+
+//to be implemented
+//void colvar::dipole_angle::calc_force_invgrads(){}
+//void colvar::dipole_angle::calc_Jacobian_derivative(){}
+
+void colvar::dipole_angle::calc_gradients()
+{
+  cvm::real const cos_theta = (r21*r23)/(r21l*r23l);
+  cvm::real const dxdcos = -1.0 / std::sqrt(1.0 - cos_theta*cos_theta);
+
+  dxdr1 = (180.0/PI) * dxdcos *
+  (1.0/r21l)* (r23/r23l + (-1.0) * cos_theta * r21/r21l );
+
+  dxdr3 =  (180.0/PI) * dxdcos *
+    (1.0/r23l) * ( r21/r21l + (-1.0) * cos_theta * r23/r23l );
+
+  //this auxiliar variables are to avoid numerical errors inside "for"
+  double aux1 = group1.total_charge/group1.total_mass;
+  // double aux2 = group2.total_charge/group2.total_mass;
+  // double aux3 = group3.total_charge/group3.total_mass;
+
+  size_t i;
+  for (i = 0; i < group1.size(); i++) {
+    group1[i].grad =(group1[i].charge + (-1)* group1[i].mass * aux1) * (dxdr1);
+  }
+
+  for (i = 0; i < group2.size(); i++) {
+    group2[i].grad = (group2[i].mass/group2.total_mass)* dxdr3 * (-1.0);
+  }
+
+  for (i = 0; i < group3.size(); i++) {
+    group3[i].grad =(group3[i].mass/group3.total_mass) * (dxdr3);
+  }
+}
+
+
+void colvar::dipole_angle::apply_force(colvarvalue const &force)
+{
+  if (!group1.noforce)
+    group1.apply_colvar_force(force.real_value);
+
+  if (!group2.noforce)
+    group2.apply_colvar_force(force.real_value);
+
+  if (!group3.noforce)
+    group3.apply_colvar_force(force.real_value);
+}
+
+
+
+
 colvar::dihedral::dihedral(std::string const &conf)
   : cvc(conf)
 {
@@ -171,10 +287,10 @@ colvar::dihedral::dihedral(cvm::atom const &a1,
                             cvm::atom const &a2,
                             cvm::atom const &a3,
                             cvm::atom const &a4)
-  : group1(std::vector<cvm::atom> (1, a1)),
-    group2(std::vector<cvm::atom> (1, a2)),
-    group3(std::vector<cvm::atom> (1, a3)),
-    group4(std::vector<cvm::atom> (1, a4))
+  : group1(std::vector<cvm::atom>(1, a1)),
+    group2(std::vector<cvm::atom>(1, a2)),
+    group3(std::vector<cvm::atom>(1, a3)),
+    group4(std::vector<cvm::atom>(1, a4))
 {
   if (cvm::debug())
     cvm::log("Initializing dihedral object from atom groups.\n");
diff --git a/lib/colvars/colvarcomp_rotations.cpp b/lib/colvars/colvarcomp_rotations.cpp
index 4bc0dcff0e..7e0cf75879 100644
--- a/lib/colvars/colvarcomp_rotations.cpp
+++ b/lib/colvars/colvarcomp_rotations.cpp
@@ -88,9 +88,6 @@ colvar::orientation::orientation()
 
 void colvar::orientation::calc_value()
 {
-  // atoms.reset_atoms_data();
-  // atoms.read_positions();
-
   atoms_cog = atoms.center_of_geometry();
 
   rot.calc_optimal_rotation(ref_pos, atoms.positions_shifted(-1.0 * atoms_cog));
@@ -145,9 +142,6 @@ colvar::orientation_angle::orientation_angle()
 
 void colvar::orientation_angle::calc_value()
 {
-  // atoms.reset_atoms_data();
-  // atoms.read_positions();
-
   atoms_cog = atoms.center_of_geometry();
 
   rot.calc_optimal_rotation(ref_pos, atoms.positions_shifted(-1.0 * atoms_cog));
@@ -261,9 +255,6 @@ colvar::tilt::tilt()
 
 void colvar::tilt::calc_value()
 {
-  // atoms.reset_atoms_data();
-  // atoms.read_positions();
-
   atoms_cog = atoms.center_of_geometry();
 
   rot.calc_optimal_rotation(ref_pos, atoms.positions_shifted(-1.0 * atoms_cog));
@@ -331,9 +322,6 @@ colvar::spin_angle::spin_angle()
 
 void colvar::spin_angle::calc_value()
 {
-  // atoms.reset_atoms_data();
-  // atoms.read_positions();
-
   atoms_cog = atoms.center_of_geometry();
 
   rot.calc_optimal_rotation(ref_pos, atoms.positions_shifted(-1.0 * atoms_cog));
diff --git a/lib/colvars/colvargrid.cpp b/lib/colvars/colvargrid.cpp
index e2e660b984..522d866409 100644
--- a/lib/colvars/colvargrid.cpp
+++ b/lib/colvars/colvargrid.cpp
@@ -127,7 +127,6 @@ void colvar_grid_gradient::write_1D_integral(std::ostream &os)
 
   integral = 0.0;
   int_vals.push_back( 0.0 );
-  bin = 0.0;
   min = 0.0;
 
   // correction for periodic colvars, so that the PMF is periodic
@@ -138,7 +137,7 @@ void colvar_grid_gradient::write_1D_integral(std::ostream &os)
     corr = 0.0;
   }
 
-  for (std::vector<int> ix = new_index(); index_ok(ix); incr(ix), bin += 1.0 ) {
+  for (std::vector<int> ix = new_index(); index_ok(ix); incr(ix)) {
 
     if (samples) {
       size_t const samples_here = samples->value(ix);
diff --git a/lib/colvars/colvarmodule.cpp b/lib/colvars/colvarmodule.cpp
index 2d62cace56..59ac775cb2 100644
--- a/lib/colvars/colvarmodule.cpp
+++ b/lib/colvars/colvarmodule.cpp
@@ -100,38 +100,26 @@ int colvarmodule::read_config_string(std::string const &config_str)
 
 int colvarmodule::parse_config(std::string &conf)
 {
-  int error_code = 0;
+  int error_code = COLVARS_OK;
 
   // parse global options
-  error_code |= parse_global_params(conf);
-
-  if (error_code != COLVARS_OK || cvm::get_error()) {
-    set_error_bits(INPUT_ERROR);
-    return COLVARS_ERROR;
+  if (catch_input_errors(parse_global_params(conf))) {
+    return get_error();
   }
 
   // parse the options for collective variables
-  error_code |= parse_colvars(conf);
-
-  if (error_code != COLVARS_OK || cvm::get_error()) {
-    set_error_bits(INPUT_ERROR);
-    return COLVARS_ERROR;
+  if (catch_input_errors(parse_colvars(conf))) {
+    return get_error();
   }
 
   // parse the options for biases
-  error_code |= parse_biases(conf);
-
-  if (error_code != COLVARS_OK || cvm::get_error()) {
-    set_error_bits(INPUT_ERROR);
-    return COLVARS_ERROR;
+  if (catch_input_errors(parse_biases(conf))) {
+    return get_error();
   }
 
   // done parsing known keywords, check that all keywords found were valid ones
-  error_code |= parse->check_keywords(conf, "colvarmodule");
-
-  if (error_code != COLVARS_OK || cvm::get_error()) {
-    set_error_bits(INPUT_ERROR);
-    return COLVARS_ERROR;
+  if (catch_input_errors(parse->check_keywords(conf, "colvarmodule"))) {
+    return get_error();
   }
 
   cvm::log(cvm::line_marker);
@@ -143,7 +131,7 @@ int colvarmodule::parse_config(std::string &conf)
     write_traj_label(cv_traj_os);
   }
 
-  return (cvm::get_error() ? COLVARS_ERROR : COLVARS_OK);
+  return get_error();
 }
 
 
@@ -181,7 +169,7 @@ int colvarmodule::parse_global_params(std::string const &conf)
                     colvarparse::parse_silent);
 
   if (use_scripted_forces && !proxy->force_script_defined) {
-    cvm::fatal_error("User script for scripted colvar forces not found.");
+    cvm::error("User script for scripted colvar forces not found.", INPUT_ERROR);
   }
 
   return (cvm::get_error() ? COLVARS_ERROR : COLVARS_OK);
@@ -315,6 +303,17 @@ int colvarmodule::parse_biases(std::string const &conf)
 }
 
 
+int colvarmodule::catch_input_errors(int result)
+{
+  if (result != COLVARS_OK || get_error()) {
+    set_error_bits(result | INPUT_ERROR);
+    parse->reset();
+    return get_error();
+  }
+  return COLVARS_OK;
+}
+
+
 colvarbias * colvarmodule::bias_by_name(std::string const &name) {
   for (std::vector<colvarbias *>::iterator bi = biases.begin();
        bi != biases.end();
@@ -652,7 +651,6 @@ int colvarmodule::setup()
     (*cvi)->setup();
   }
   return (cvm::get_error() ? COLVARS_ERROR : COLVARS_OK);
-
 }
 
 colvarmodule::~colvarmodule()
@@ -664,6 +662,8 @@ colvarmodule::~colvarmodule()
 
 int colvarmodule::reset()
 {
+  parse->reset();
+
   cvm::log("Resetting the Collective Variables Module.\n");
   // Iterate backwards because we are deleting the elements as we go
   for (std::vector<colvar *>::reverse_iterator cvi = colvars.rbegin();
@@ -1072,6 +1072,8 @@ void cvm::error(std::string const &message, int code)
 
 void cvm::fatal_error(std::string const &message)
 {
+  // TODO once all non-fatal errors have been set to be handled by error(),
+  // set DELETE_COLVARS here for VMD to handle it
   set_error_bits(FATAL_ERROR);
   proxy->fatal_error(message);
 }
@@ -1143,7 +1145,7 @@ int cvm::read_index_file(char const *filename)
 }
 
 int cvm::load_atoms(char const *file_name,
-                    std::vector<cvm::atom> &atoms,
+                    cvm::atom_group &atoms,
                     std::string const &pdb_field,
                     double const pdb_field_value)
 {
diff --git a/lib/colvars/colvarmodule.h b/lib/colvars/colvarmodule.h
index fbb2525983..337180d2a5 100644
--- a/lib/colvars/colvarmodule.h
+++ b/lib/colvars/colvarmodule.h
@@ -4,7 +4,7 @@
 #define COLVARMODULE_H
 
 #ifndef COLVARS_VERSION
-#define COLVARS_VERSION "2015-10-22"
+#define COLVARS_VERSION "2016-02-24"
 #endif
 
 #ifndef COLVARS_DEBUG
@@ -31,6 +31,7 @@
 #define MEMORY_ERROR    (-1<<5)
 #define FATAL_ERROR     (-1<<6) // Should be set, or not, together with other bits
 #define DELETE_COLVARS  (-1<<7) // Instruct the caller to delete cvm
+#define COLVARS_NO_SUCH_FRAME (-1<<8) // Cannot load the requested frame
 
 
 #include <iostream>
@@ -109,6 +110,7 @@ public:
   static inline void set_error_bits(int code)
   {
     errorCode |= code;
+    errorCode |= COLVARS_ERROR;
   }
   static inline int get_error()
   {
@@ -227,6 +229,12 @@ public:
   /// on error, delete new bias
   bool check_new_bias(std::string &conf, char const *key);
 
+private:
+  /// Useful wrapper to interrupt parsing if any error occurs
+  int catch_input_errors(int result);
+
+public:
+
   // "Setup" functions (change internal data based on related data
   // from the proxy that may change during program execution)
   // No additional parsing is done within these functions
@@ -420,17 +428,17 @@ public:
   /// \param pdb_field (optiona) if "filename" is a PDB file, use this
   /// field to determine which are the atoms to be set
   static int load_atoms(char const *filename,
-                          std::vector<atom> &atoms,
-                          std::string const &pdb_field,
-                          double const pdb_field_value = 0.0);
+                        atom_group &atoms,
+                        std::string const &pdb_field,
+                        double const pdb_field_value = 0.0);
 
   /// \brief Load the coordinates for a group of atoms from a file
   /// (PDB or XYZ)
   static int load_coords(char const *filename,
-                           std::vector<atom_pos> &pos,
-                           const std::vector<int> &indices,
-                           std::string const &pdb_field,
-                           double const pdb_field_value = 0.0);
+                         std::vector<atom_pos> &pos,
+                         const std::vector<int> &indices,
+                         std::string const &pdb_field,
+                         double const pdb_field_value = 0.0);
 
   /// \brief Load the coordinates for a group of atoms from an
   /// XYZ file
diff --git a/lib/colvars/colvarparse.cpp b/lib/colvars/colvarparse.cpp
index a97d95e36e..42d7b6e01d 100644
--- a/lib/colvars/colvarparse.cpp
+++ b/lib/colvars/colvarparse.cpp
@@ -110,8 +110,8 @@ size_t      colvarparse::dummy_pos = 0;
         data_count++;                                                   \
       }                                                                 \
       if (data_count == 0)                                              \
-        cvm::fatal_error("Error: in parsing \""+                        \
-                         std::string(key)+"\".\n");                     \
+        cvm::error("Error: in parsing \""+                              \
+                   std::string(key)+"\".\n", INPUT_ERROR);              \
       if (data_count > 1) {                                             \
         cvm::error("Error: multiple values "                            \
                    "are not allowed for keyword \""+                    \
@@ -283,8 +283,8 @@ bool colvarparse::get_keyval(std::string const &conf,
                 (data == std::string("false")) ) {
       value = false;
     } else
-      cvm::fatal_error("Error: boolean values only are allowed "
-                       "for \""+std::string(key)+"\".\n");
+      cvm::error("Error: boolean values only are allowed "
+                 "for \""+std::string(key)+"\".\n", INPUT_ERROR);
     if (parse_mode != parse_silent) {
       cvm::log("# "+std::string(key)+" = "+
                (value ? "on" : "off")+"\n");
@@ -398,10 +398,9 @@ int colvarparse::check_keywords(std::string &conf, char const *key)
       }
     }
     if (!found_keyword) {
-      cvm::log("Error: keyword \""+uk+"\" is not supported, "
-               "or not recognized in this context.\n");
-      cvm::set_error_bits(INPUT_ERROR);
-      return COLVARS_ERROR;
+      cvm::error("Error: keyword \""+uk+"\" is not supported, "
+                 "or not recognized in this context.\n", INPUT_ERROR);
+      return INPUT_ERROR;
     }
   }
 
@@ -527,10 +526,10 @@ bool colvarparse::key_lookup(std::string const &conf,
         while (brace == std::string::npos) {
           // add a new line
           if (line_end >= conf.size()) {
-            cvm::fatal_error("Parse error: reached the end while "
-                             "looking for closing brace; until now "
-                             "the following was parsed: \"\n"+
-                             line+"\".\n");
+            cvm::error("Parse error: reached the end while "
+                       "looking for closing brace; until now "
+                       "the following was parsed: \"\n"+
+                       line+"\".\n", INPUT_ERROR);
             return false;
           }
           size_t const old_end = line.size();
diff --git a/lib/colvars/colvarparse.h b/lib/colvars/colvarparse.h
index 9e3811b660..b635711f9c 100644
--- a/lib/colvars/colvarparse.h
+++ b/lib/colvars/colvarparse.h
@@ -147,6 +147,7 @@ public:
   /// \brief Use this after parsing a config string (note that check_keywords() calls it already)
   void clear_keyword_registry();
 
+  inline void reset() { clear_keyword_registry(); }
 
   /// \brief Return a lowercased copy of the string
   static inline std::string to_lower_cppstr(std::string const &in)
diff --git a/lib/colvars/colvarproxy.h b/lib/colvars/colvarproxy.h
index 47806990b7..d18ec3715a 100644
--- a/lib/colvars/colvarproxy.h
+++ b/lib/colvars/colvarproxy.h
@@ -9,16 +9,13 @@
 #include "colvarmodule.h"
 #include "colvarvalue.h"
 
-// return values for the frame() routine
-#define COLVARS_NO_SUCH_FRAME -1
-
 // forward declarations
 class colvarscript;
 
 /// \brief Interface between the collective variables module and
-/// the simulation or analysis program.
-/// This is the base class: each program is supported by a derived class.
-/// Only pure virtual functions ("= 0") must be reimplemented in a new interface.
+/// the simulation or analysis program (NAMD, VMD, LAMMPS...).
+/// This is the base class: each interfaced program is supported by a derived class.
+/// Only pure virtual functions ("= 0") must be reimplemented to ensure baseline functionality.
 
 class colvarproxy {
 
@@ -31,13 +28,29 @@ public:
   inline colvarproxy() : script(NULL) {}
 
   /// Default destructor
-  virtual inline ~colvarproxy() {}
+  virtual ~colvarproxy() {}
 
-  /// (Re)initialize member data after construction
-  virtual void setup() {}
+  /// (Re)initialize required member data after construction
+  virtual int setup()
+  {
+    return COLVARS_OK;
+  }
 
+  /// \brief Update data required by the colvars module (e.g. cache atom positions)
+  ///
+  /// TODO Break up colvarproxy_namd and colvarproxy_lammps function into these
+  virtual int update_input()
+  {
+    return COLVARS_OK;
+  }
 
-  // **************** SYSTEM-WIDE PHYSICAL QUANTITIES ****************
+  /// \brief Update data based from the results of a module update (e.g. send forces)
+  virtual int update_output()
+  {
+    return COLVARS_OK;
+  }
+
+  // **************** SIMULATION PARAMETERS ****************
 
   /// \brief Value of the unit for atomic coordinates with respect to
   /// angstroms (used by some variables for hard-coded default values)
@@ -62,6 +75,45 @@ public:
   // return 0 on success, -1 on failure
   virtual int frame(int) { return COLVARS_NOT_IMPLEMENTED; }
 
+  /// \brief Prefix to be used for input files (restarts, not
+  /// configuration)
+  std::string input_prefix_str, output_prefix_str, restart_output_prefix_str;
+
+  inline std::string input_prefix()
+  {
+    return input_prefix_str;
+  }
+
+  /// \brief Prefix to be used for output restart files
+  inline std::string restart_output_prefix()
+  {
+    return restart_output_prefix_str;
+  }
+
+  /// \brief Prefix to be used for output files (final system
+  /// configuration)
+  inline std::string output_prefix()
+  {
+    return output_prefix_str;
+  }
+
+  /// \brief Restarts will be written each time this number of steps has passed
+  virtual size_t restart_frequency()
+  {
+    return 0;
+  }
+
+protected:
+
+  /// \brief Currently opened output files: by default, these are ofstream objects.
+  /// Allows redefinition to implement different output mechanisms
+  std::list<std::ostream *> output_files;
+  /// \brief Identifiers for output_stream objects: by default, these are the names of the files
+  std::list<std::string>    output_stream_names;
+
+public:
+
+  // **************** MULTIPLE REPLICAS COMMUNICATION ****************
 
   // Replica exchange commands:
 
@@ -87,68 +139,6 @@ public:
     return COLVARS_NOT_IMPLEMENTED;
   }
 
-  // **************** SIMULATION PARAMETERS ****************
-
-  /// \brief Prefix to be used for input files (restarts, not
-  /// configuration)
-  std::string input_prefix_str, output_prefix_str, restart_output_prefix_str;
-
-  inline std::string input_prefix()
-  {
-    return input_prefix_str;
-  }
-
-  /// \brief Prefix to be used for output restart files
-  inline std::string restart_output_prefix()
-  {
-    return restart_output_prefix_str;
-  }
-
-  /// \brief Prefix to be used for output files (final system
-  /// configuration)
-  inline std::string output_prefix()
-  {
-    return output_prefix_str;
-  }
-
-  /// \brief Restarts will be written each time this number of steps has passed
-  virtual size_t restart_frequency() = 0;
-
-
-
-  // **************** ACCESS ATOMIC DATA ****************
-
-  /// Pass restraint energy value for current timestep to MD engine
-  virtual void add_energy(cvm::real energy) = 0;
-
-  /// Tell the proxy whether system forces are needed (may not always be available)
-  virtual void request_system_force(bool yesno) = 0;
-
-
-
-  // **************** PERIODIC BOUNDARY CONDITIONS ****************
-
-  /// \brief Get the PBC-aware distance vector between two positions
-  virtual cvm::rvector position_distance(cvm::atom_pos const &pos1,
-                                         cvm::atom_pos const &pos2) = 0;
-
-  /// \brief Get the PBC-aware square distance between two positions;
-  /// may be implemented independently from position_distance() for optimization purposes
-  virtual cvm::real position_dist2(cvm::atom_pos const &pos1,
-                                   cvm::atom_pos const &pos2);
-
-  /// \brief Get the closest periodic image to a reference position
-  /// \param pos The position to look for the closest periodic image
-  /// \param ref_pos The reference position
-  virtual void select_closest_image(cvm::atom_pos &pos,
-                                    cvm::atom_pos const &ref_pos) = 0;
-
-  /// \brief Perform select_closest_image() on a set of atomic positions
-  ///
-  /// After that, distance vectors can then be calculated directly,
-  /// without using position_distance()
-  void select_closest_images(std::vector<cvm::atom_pos> &pos,
-                             cvm::atom_pos const &ref_pos);
 
   // **************** SCRIPTING INTERFACE ****************
 
@@ -175,6 +165,7 @@ public:
                                            std::vector<cvm::matrix2d<cvm::real> > &gradient)
   { return COLVARS_NOT_IMPLEMENTED; }
 
+
   // **************** INPUT/OUTPUT ****************
 
   /// Print a message to the main log
@@ -187,36 +178,11 @@ public:
   virtual void fatal_error(std::string const &message) = 0;
 
   /// Print a message to the main log and exit normally
-  virtual void exit(std::string const &message) = 0;
-
-  /// \brief Read atom identifiers from a file \param filename name of
-  /// the file (usually a PDB) \param atoms array to which atoms read
-  /// from "filename" will be appended \param pdb_field (optiona) if
-  /// "filename" is a PDB file, use this field to determine which are
-  /// the atoms to be set
-  virtual int load_atoms(char const *filename,
-                         std::vector<cvm::atom> &atoms,
-                         std::string const &pdb_field,
-                         double const pdb_field_value = 0.0) = 0;
-
-  /// \brief Load the coordinates for a group of atoms from a file
-  /// (usually a PDB); if "pos" is already allocated, the number of its
-  /// elements must match the number of atoms in "filename"
-  virtual int load_coords(char const *filename,
-                          std::vector<cvm::atom_pos> &pos,
-                          const std::vector<int> &indices,
-                          std::string const &pdb_field,
-                          double const pdb_field_value = 0.0) = 0;
-
-protected:
-
-  /// \brief Open output files: by default, these are ofstream objects.
-  /// Allows redefinition to implement different output mechanisms
-  std::list<std::ostream *> output_files;
-  /// \brief Identifiers for output_stream objects: by default, these are the names of the files
-  std::list<std::string>    output_stream_names;
-
-public:
+  virtual void exit(std::string const &message)
+  {
+    cvm::error("Error: exiting without error is not implemented, returning error code.\n",
+               COLVARS_NOT_IMPLEMENTED);
+  }
 
   // TODO the following definitions may be moved to a .cpp file
 
@@ -254,6 +220,8 @@ public:
         return COLVARS_OK;
       }
     }
+    cvm::error("Error: trying to close an output file or stream that wasn't open.\n",
+               BUG_ERROR);
     return COLVARS_ERROR;
   }
 
@@ -262,22 +230,331 @@ public:
   {
     return COLVARS_NOT_IMPLEMENTED;
   }
+
+
+
+  // **************** ACCESS SYSTEM DATA ****************
+
+  /// Pass restraint energy value for current timestep to MD engine
+  virtual void add_energy(cvm::real energy) = 0;
+
+  /// Tell the proxy whether system forces are needed (may not always be available)
+  virtual void request_system_force(bool yesno)
+  {
+    if (yesno == true)
+      cvm::error("Error: system forces are currently not implemented.\n",
+                 COLVARS_NOT_IMPLEMENTED);
+  }
+
+  /// \brief Get the PBC-aware distance vector between two positions
+  virtual cvm::rvector position_distance(cvm::atom_pos const &pos1,
+                                         cvm::atom_pos const &pos2) = 0;
+
+  /// \brief Get the PBC-aware square distance between two positions;
+  /// may need to be reimplemented independently from position_distance() for optimization purposes
+  virtual cvm::real position_dist2(cvm::atom_pos const &pos1,
+                                   cvm::atom_pos const &pos2)
+  {
+    return (position_distance(pos1, pos2)).norm2();
+  }
+
+  /// \brief Get the closest periodic image to a reference position
+  /// \param pos The position to look for the closest periodic image
+  /// \param ref_pos The reference position
+  virtual void select_closest_image(cvm::atom_pos &pos,
+                                    cvm::atom_pos const &ref_pos)
+  {
+    pos = position_distance(ref_pos, pos) + ref_pos;
+  }
+
+  /// \brief Perform select_closest_image() on a set of atomic positions
+  ///
+  /// After that, distance vectors can then be calculated directly,
+  /// without using position_distance()
+  void select_closest_images(std::vector<cvm::atom_pos> &pos,
+                             cvm::atom_pos const &ref_pos)
+  {
+    for (std::vector<cvm::atom_pos>::iterator pi = pos.begin();
+         pi != pos.end(); ++pi) {
+      select_closest_image(*pi, ref_pos);
+    }
+  }
+
+
+  // **************** ACCESS ATOMIC DATA ****************
+protected:
+
+  /// \brief Array of 0-based integers used to uniquely associate atoms
+  /// within the host program
+  std::vector<int>          atoms_ids;
+  /// \brief Keep track of how many times each atom is used by a separate colvar object
+  std::vector<size_t>       atoms_ncopies;
+  /// \brief Masses of the atoms (allow redefinition during a run, as done e.g. in LAMMPS)
+  std::vector<cvm::real>    atoms_masses;
+  /// \brief Charges of the atoms (allow redefinition during a run, as done e.g. in LAMMPS)
+  std::vector<cvm::real>    atoms_charges;
+  /// \brief Current three-dimensional positions of the atoms
+  std::vector<cvm::rvector> atoms_positions;
+  /// \brief Most recent total forces on each atom
+  std::vector<cvm::rvector> atoms_total_forces;
+  /// \brief Most recent forces applied by external potentials onto each atom
+  std::vector<cvm::rvector> atoms_applied_forces;
+  /// \brief Forces applied from colvars, to be communicated to the MD integrator
+  std::vector<cvm::rvector> atoms_new_colvar_forces;
+
+  /// Used by all init_atom() functions: create a slot for an atom not requested yet
+  inline int add_atom_slot(int atom_id)
+  {
+    atoms_ids.push_back(atom_id);
+    atoms_ncopies.push_back(1);
+    atoms_masses.push_back(1.0);
+    atoms_charges.push_back(0.0);
+    atoms_positions.push_back(cvm::rvector(0.0, 0.0, 0.0));
+    atoms_total_forces.push_back(cvm::rvector(0.0, 0.0, 0.0));
+    atoms_applied_forces.push_back(cvm::rvector(0.0, 0.0, 0.0));
+    atoms_new_colvar_forces.push_back(cvm::rvector(0.0, 0.0, 0.0));
+    return (atoms_ids.size() - 1);
+  }
+
+public:
+
+  /// Prepare this atom for collective variables calculation, selecting it by numeric index (1-based)
+  virtual int init_atom(int atom_number) = 0;
+
+  /// Check that this atom number is valid, but do not initialize the corresponding atom yet
+  virtual int check_atom_id(int atom_number) = 0;
+
+  /// Select this atom for collective variables calculation, using name and residue number.
+  /// Not all programs support this: leave this function as is in those cases.
+  virtual int init_atom(cvm::residue_id const &residue,
+                        std::string const     &atom_name,
+                        std::string const     &segment_id)
+  {
+    cvm::error("Error: initializing an atom by name and residue number is currently not supported.\n",
+               COLVARS_NOT_IMPLEMENTED);
+    return COLVARS_NOT_IMPLEMENTED;
+  }
+
+  /// Check that this atom is valid, but do not initialize it yet
+  virtual int check_atom_id(cvm::residue_id const &residue,
+                            std::string const     &atom_name,
+                            std::string const     &segment_id)
+  {
+    cvm::error("Error: initializing an atom by name and residue number is currently not supported.\n",
+               COLVARS_NOT_IMPLEMENTED);
+    return COLVARS_NOT_IMPLEMENTED;
+  }
+
+  /// \brief Used by the atom class destructor: rather than deleting the array slot
+  /// (costly) set the corresponding atoms_ncopies to zero
+  virtual void clear_atom(int index)
+  {
+    if (((size_t) index) >= atoms_ids.size()) {
+      cvm::error("Error: trying to disable an atom that was not previously requested.\n",
+                 INPUT_ERROR);
+    }
+    if (atoms_ncopies[index] > 0) {
+      atoms_ncopies[index] -= 1;
+    }
+  }
+
+  /// Get the numeric ID of the given atom (for the program)
+  inline int get_atom_id(int index) const
+  {
+    return atoms_ids[index];
+  }
+
+  /// Get the mass of the given atom
+  inline cvm::real get_atom_mass(int index) const
+  {
+    return atoms_masses[index];
+  }
+
+  /// Get the charge of the given atom
+  inline cvm::real get_atom_charge(int index) const
+  {
+    return atoms_charges[index];
+  }
+
+  /// Read the current position of the given atom
+  inline cvm::rvector get_atom_position(int index) const
+  {
+    return atoms_positions[index];
+  }
+
+  /// Read the current total system force of the given atom
+  inline cvm::rvector get_atom_system_force(int index) const
+  {
+    return atoms_total_forces[index] - atoms_applied_forces[index];
+  }
+
+  /// Request that this force is applied to the given atom
+  inline void apply_atom_force(int index, cvm::rvector const &new_force)
+  {
+    atoms_new_colvar_forces[index] += new_force;
+  }
+
+  /// Read the current velocity of the given atom
+  virtual cvm::rvector get_atom_velocity(int index)
+  {
+    cvm::error("Error: reading the current velocity of an atom is not yet implemented.\n",
+               COLVARS_NOT_IMPLEMENTED);
+    return cvm::rvector(0.0);
+  }
+
+  // useful functions for data management outside this class
+  inline std::vector<int> *modify_atom_ids() { return &atoms_ids; }
+  inline std::vector<cvm::real> *modify_atom_masses() { return &atoms_masses; }
+  inline std::vector<cvm::real> *modify_atom_charges() { return &atoms_charges; }
+  inline std::vector<cvm::rvector> *modify_atom_positions() { return &atoms_positions; }
+  inline std::vector<cvm::rvector> *modify_atom_total_forces() { return &atoms_total_forces; }
+  inline std::vector<cvm::rvector> *modify_atom_applied_forces() { return &atoms_applied_forces; }
+  inline std::vector<cvm::rvector> *modify_atom_new_colvar_forces() { return &atoms_new_colvar_forces; }
+
+  /// \brief Read atom identifiers from a file \param filename name of
+  /// the file (usually a PDB) \param atoms array to which atoms read
+  /// from "filename" will be appended \param pdb_field (optiona) if
+  /// "filename" is a PDB file, use this field to determine which are
+  /// the atoms to be set
+  virtual int load_atoms(char const *filename,
+                         cvm::atom_group &atoms,
+                         std::string const &pdb_field,
+                         double const pdb_field_value = 0.0)
+  {
+    cvm::error("Error: loading atom identifiers from a file is currently not implemented.\n",
+               COLVARS_NOT_IMPLEMENTED);
+    return COLVARS_NOT_IMPLEMENTED;
+  }
+
+  /// \brief Load the coordinates for a group of atoms from a file
+  /// (usually a PDB); if "pos" is already allocated, the number of its
+  /// elements must match the number of atoms in "filename"
+  virtual int load_coords(char const *filename,
+                          std::vector<cvm::atom_pos> &pos,
+                          const std::vector<int> &indices,
+                          std::string const &pdb_field,
+                          double const pdb_field_value = 0.0)
+  {
+    cvm::error("Error: loading atomic coordinates from a file is currently not implemented.\n");
+    return COLVARS_NOT_IMPLEMENTED;
+  }
+
+  // **************** ACCESS GROUP DATA ****************
+
+protected:
+
+  /// \brief Array of 0-based integers used to uniquely associate atom groups
+  /// within the host program
+  std::vector<int>          atom_groups_ids;
+  /// \brief Keep track of how many times each group is used by a separate cvc
+  std::vector<size_t>       atom_groups_ncopies;
+  /// \brief Total masses of the atom groups
+  std::vector<cvm::real>    atom_groups_masses;
+  /// \brief Total charges of the atom groups (allow redefinition during a run, as done e.g. in LAMMPS)
+  std::vector<cvm::real>    atom_groups_charges;
+  /// \brief Current centers of mass of the atom groups
+  std::vector<cvm::rvector> atom_groups_coms;
+  /// \brief Most recently updated total forces on the com of each group
+  std::vector<cvm::rvector> atom_groups_total_forces;
+  /// \brief Most recent forces applied by external potentials onto each group
+  std::vector<cvm::rvector> atom_groups_applied_forces;
+  /// \brief Forces applied from colvars, to be communicated to the MD integrator
+  std::vector<cvm::rvector> atom_groups_new_colvar_forces;
+
+  /// TODO Add here containers of handles to cvc objects that are computed in parallel
+
+public:
+
+  /// \brief Whether this proxy implementation has capability for scalable groups
+  virtual bool has_scalable_groups() const
+  {
+    return false;
+  }
+
+  /// Used by all init_atom_group() functions: create a slot for an atom group not requested yet
+  // TODO Add a handle to cvc objects
+  inline int add_atom_group_slot(int atom_group_id)
+  {
+    atom_groups_ids.push_back(atom_group_id);
+    atom_groups_masses.push_back(1.0);
+    atom_groups_charges.push_back(0.0);
+    atom_groups_coms.push_back(cvm::rvector(0.0, 0.0, 0.0));
+    atom_groups_total_forces.push_back(cvm::rvector(0.0, 0.0, 0.0));
+    atom_groups_applied_forces.push_back(cvm::rvector(0.0, 0.0, 0.0));
+    atom_groups_new_colvar_forces.push_back(cvm::rvector(0.0, 0.0, 0.0));
+    return (atom_groups_ids.size() - 1);
+  }
+
+  /// Prepare this group for collective variables calculation, selecting atoms by internal ids (0-based)
+  virtual int init_atom_group(std::vector<int> const &atoms_ids) // TODO Add a handle to cvc objects
+  {
+    cvm::error("Error: initializing a group outside of the colvars module is currently not supported.\n",
+               COLVARS_NOT_IMPLEMENTED);
+    return COLVARS_NOT_IMPLEMENTED;
+  }
+
+  /// \brief Used by the atom_group class destructor
+  virtual void clear_atom_group(int index)
+  {
+    if (((size_t) index) >= atom_groups_ids.size()) {
+      cvm::error("Error: trying to disable an atom group that was not previously requested.\n",
+                 INPUT_ERROR);
+    }
+
+    atom_groups_ids.erase(atom_groups_ids.begin()+index);
+    atom_groups_masses.erase(atom_groups_masses.begin()+index);
+    atom_groups_charges.erase(atom_groups_charges.begin()+index);
+    atom_groups_coms.erase(atom_groups_coms.begin()+index);
+    atom_groups_total_forces.erase(atom_groups_total_forces.begin()+index);
+    atom_groups_applied_forces.erase(atom_groups_applied_forces.begin()+index);
+    atom_groups_new_colvar_forces.erase(atom_groups_new_colvar_forces.begin()+index);
+  }
+
+  /// Get the numeric ID of the given atom group (for the MD program)
+  inline cvm::real get_atom_group_id(int index) const
+  {
+    return atom_groups_ids[index];
+  }
+
+  /// Get the mass of the given atom group
+  inline cvm::real get_atom_group_mass(int index) const
+  {
+    return atom_groups_masses[index];
+  }
+
+  /// Get the charge of the given atom group
+  inline cvm::real get_atom_group_charge(int index) const
+  {
+    return atom_groups_charges[index];
+  }
+
+  /// Read the current position of the center of mass given atom group
+  inline cvm::rvector get_atom_group_com(int index) const
+  {
+    return atom_groups_coms[index];
+  }
+
+  /// Read the current total system force of the given atom group
+  inline cvm::rvector get_atom_group_system_force(int index) const
+  {
+    return atom_groups_total_forces[index] - atom_groups_applied_forces[index];
+  }
+
+  /// Request that this force is applied to the given atom group
+  inline void apply_atom_group_force(int index, cvm::rvector const &new_force)
+  {
+    atom_groups_new_colvar_forces[index] += new_force;
+  }
+
+  /// Read the current velocity of the given atom group
+  virtual cvm::rvector get_atom_group_velocity(int index)
+  {
+    cvm::error("Error: reading the current velocity of an atom group is not yet implemented.\n",
+               COLVARS_NOT_IMPLEMENTED);
+    return cvm::rvector(0.0);
+  }
+
 };
 
 
-inline void colvarproxy::select_closest_images(std::vector<cvm::atom_pos> &pos,
-                                               cvm::atom_pos const &ref_pos)
-{
-  for (std::vector<cvm::atom_pos>::iterator pi = pos.begin();
-       pi != pos.end(); ++pi) {
-    select_closest_image(*pi, ref_pos);
-  }
-}
-
-inline cvm::real colvarproxy::position_dist2(cvm::atom_pos const &pos1,
-                                             cvm::atom_pos const &pos2)
-{
-  return (position_distance(pos1, pos2)).norm2();
-}
-
 #endif
diff --git a/lib/colvars/colvarscript.cpp b/lib/colvars/colvarscript.cpp
index 4c999eee84..efc6731ef7 100644
--- a/lib/colvars/colvarscript.cpp
+++ b/lib/colvars/colvarscript.cpp
@@ -26,11 +26,13 @@ int colvarscript::run(int argc, char const *argv[]) {
 
   if (argc < 2) {
     result = help_string();
-    return COLVARSCRIPT_OK;
+    return COLVARS_OK;
   }
 
   std::string cmd = argv[1];
 
+  int error_code = COLVARS_OK;
+
   if (cmd == "colvar") {
     return proc_colvar(argc-1, &(argv[1]));
   }
@@ -41,13 +43,13 @@ int colvarscript::run(int argc, char const *argv[]) {
 
   if (cmd == "version") {
     result = COLVARS_VERSION;
-    return COLVARSCRIPT_OK;
+    return COLVARS_OK;
   }
 
   if (cmd == "reset") {
     /// Delete every child object
     colvars->reset();
-    return COLVARSCRIPT_OK;
+    return COLVARS_OK;
   }
 
   if (cmd == "delete") {
@@ -55,12 +57,17 @@ int colvarscript::run(int argc, char const *argv[]) {
     // Note: the delete bit may be ignored by some backends
     // it is mostly useful in VMD
     colvars->set_error_bits(DELETE_COLVARS);
-    return COLVARSCRIPT_OK;
+    return COLVARS_OK;
   }
 
   if (cmd == "update") {
-    colvars->calc();
-    return COLVARSCRIPT_OK;
+    error_code |= proxy->update_input();
+    error_code |= colvars->calc();
+    error_code |= proxy->update_output();
+    if (error_code) {
+      result += "Error updating the colvars module.\n";
+    }
+    return error_code;
   }
 
   if (cmd == "list") {
@@ -70,14 +77,14 @@ int colvarscript::run(int argc, char const *argv[]) {
            ++cvi) {
         result += (cvi == colvars->colvars.begin() ? "" : " ") + (*cvi)->name;
       }
-      return COLVARSCRIPT_OK;
+      return COLVARS_OK;
     } else if (argc == 3 && !strcmp(argv[2], "biases")) {
       for (std::vector<colvarbias *>::iterator bi = colvars->biases.begin();
            bi != colvars->biases.end();
            ++bi) {
         result += (bi == colvars->biases.begin() ? "" : " ") + (*bi)->name;
       }
-      return COLVARSCRIPT_OK;
+      return COLVARS_OK;
     } else {
       result = "Wrong arguments to command \"list\"\n" + help_string();
       return COLVARSCRIPT_ERROR;
@@ -91,7 +98,7 @@ int colvarscript::run(int argc, char const *argv[]) {
       return COLVARSCRIPT_ERROR;
     }
     if (colvars->read_config_file(argv[2]) == COLVARS_OK) {
-      return COLVARSCRIPT_OK;
+      return COLVARS_OK;
     } else {
       result = "Error parsing configuration file";
       return COLVARSCRIPT_ERROR;
@@ -106,7 +113,7 @@ int colvarscript::run(int argc, char const *argv[]) {
     }
     std::string conf = argv[2];
     if (colvars->read_config_string(conf) == COLVARS_OK) {
-      return COLVARSCRIPT_OK;
+      return COLVARS_OK;
     } else {
       result = "Error parsing configuration string";
       return COLVARSCRIPT_ERROR;
@@ -121,7 +128,7 @@ int colvarscript::run(int argc, char const *argv[]) {
     }
     proxy->input_prefix_str = argv[2];
     if (colvars->setup_input() == COLVARS_OK) {
-      return COLVARSCRIPT_OK;
+      return COLVARS_OK;
     } else {
       result = "Error loading state file";
       return COLVARSCRIPT_ERROR;
@@ -138,7 +145,7 @@ int colvarscript::run(int argc, char const *argv[]) {
     int error = 0;
     error |= colvars->setup_output();
     error |= colvars->write_output_files();
-    return error ? COLVARSCRIPT_ERROR : COLVARSCRIPT_OK;
+    return error ? COLVARSCRIPT_ERROR : COLVARS_OK;
   }
 
   /// Print the values that would go on colvars.traj
@@ -146,13 +153,13 @@ int colvarscript::run(int argc, char const *argv[]) {
     std::ostringstream os;
     colvars->write_traj_label(os);
     result = os.str();
-    return COLVARSCRIPT_OK;
+    return COLVARS_OK;
   }
   if (cmd == "printframe") {
     std::ostringstream os;
     colvars->write_traj(os);
     result = os.str();
-    return COLVARSCRIPT_OK;
+    return COLVARS_OK;
   }
 
   if (cmd == "frame") {
@@ -160,7 +167,7 @@ int colvarscript::run(int argc, char const *argv[]) {
       int f = proxy->frame();
       if (f >= 0) {
         result = cvm::to_str(f);
-        return COLVARSCRIPT_OK;
+        return COLVARS_OK;
       } else {
         result = "Frame number is not available";
         return COLVARSCRIPT_ERROR;
@@ -171,7 +178,7 @@ int colvarscript::run(int argc, char const *argv[]) {
       long int f = proxy->frame(strtol(argv[2], NULL, 10));
       colvars->it = proxy->frame();
       result = cvm::to_str(f);
-      return COLVARSCRIPT_OK;
+      return COLVARS_OK;
     } else {
       result = "Wrong arguments to command \"frame\"\n" + help_string();
       return COLVARSCRIPT_ERROR;
@@ -199,24 +206,24 @@ int colvarscript::proc_colvar(int argc, char const *argv[]) {
 
   if (subcmd == "value") {
     result = (cv->value()).to_simple_string();
-    return COLVARSCRIPT_OK;
+    return COLVARS_OK;
   }
 
   if (subcmd == "width") {
     result = cvm::to_str(cv->width, 0, cvm::cv_prec);
-    return COLVARSCRIPT_OK;
+    return COLVARS_OK;
   }
 
   if (subcmd == "type") {
     result = cv->value().type_desc(cv->value().value_type);
-    return COLVARSCRIPT_OK;
+    return COLVARS_OK;
   }
 
   if (subcmd == "update") {
     cv->calc();
     cv->update();
     result = (cv->value()).to_simple_string();
-    return COLVARSCRIPT_OK;
+    return COLVARS_OK;
   }
 
   if (subcmd == "delete") {
@@ -228,12 +235,12 @@ int colvarscript::proc_colvar(int argc, char const *argv[]) {
     delete cv;
     // TODO this could be done by the destructors
     colvars->write_traj_label(colvars->cv_traj_os);
-    return COLVARSCRIPT_OK;
+    return COLVARS_OK;
   }
 
   if (subcmd == "getconfig") {
     result = cv->get_config();
-    return COLVARSCRIPT_OK;
+    return COLVARS_OK;
   }
 
   if (subcmd == "addforce") {
@@ -253,7 +260,7 @@ int colvarscript::proc_colvar(int argc, char const *argv[]) {
     }
     cv->add_bias_force(force);
     result = force.to_simple_string();
-    return COLVARSCRIPT_OK;
+    return COLVARS_OK;
   }
 
   if (subcmd == "cvcflags") {
@@ -276,7 +283,7 @@ int colvarscript::proc_colvar(int argc, char const *argv[]) {
       return COLVARSCRIPT_ERROR;
     }
     result = "0";
-    return COLVARSCRIPT_OK;
+    return COLVARS_OK;
   }
 
   result = "Syntax error\n" + help_string();
@@ -301,25 +308,25 @@ int colvarscript::proc_bias(int argc, char const *argv[]) {
 
   if (subcmd == "energy") {
     result = cvm::to_str(b->get_energy());
-    return COLVARSCRIPT_OK;
+    return COLVARS_OK;
   }
 
   if (subcmd == "update") {
     b->update();
     result = cvm::to_str(b->get_energy());
-    return COLVARSCRIPT_OK;
+    return COLVARS_OK;
   }
 
   if (subcmd == "getconfig") {
     result = b->get_config();
-    return COLVARSCRIPT_OK;
+    return COLVARS_OK;
   }
 
   // Subcommands for MW ABF
   if (subcmd == "bin") {
     int r = b->current_bin();
     result = cvm::to_str(r);
-    return COLVARSCRIPT_OK;
+    return COLVARS_OK;
   }
 
   if (subcmd == "binnum") {
@@ -329,7 +336,7 @@ int colvarscript::proc_bias(int argc, char const *argv[]) {
       return COLVARSCRIPT_ERROR;
     }
     result = cvm::to_str(r);
-    return COLVARSCRIPT_OK;
+    return COLVARS_OK;
   }
 
   if (subcmd == "share") {
@@ -339,7 +346,7 @@ int colvarscript::proc_bias(int argc, char const *argv[]) {
       return COLVARSCRIPT_ERROR;
     }
     result = cvm::to_str(r);
-    return COLVARSCRIPT_OK;
+    return COLVARS_OK;
   }
   // End commands for MW ABF
 
@@ -348,7 +355,7 @@ int colvarscript::proc_bias(int argc, char const *argv[]) {
     delete b;
     // TODO this could be done by the destructors
     colvars->write_traj_label(colvars->cv_traj_os);
-    return COLVARSCRIPT_OK;
+    return COLVARS_OK;
   }
 
   if (argc >= 4) {
@@ -360,7 +367,7 @@ int colvarscript::proc_bias(int argc, char const *argv[]) {
         return COLVARSCRIPT_ERROR;
       }
       result = cvm::to_str(b->bin_count(index));
-      return COLVARSCRIPT_OK;
+      return COLVARS_OK;
     }
 
     result = "Syntax error\n" + help_string();
diff --git a/lib/colvars/colvarscript.h b/lib/colvars/colvarscript.h
index 745914c76b..25138387ca 100644
--- a/lib/colvars/colvarscript.h
+++ b/lib/colvars/colvarscript.h
@@ -9,6 +9,7 @@
 #include "colvarbias.h"
 #include "colvarproxy.h"
 
+// TODO merge these into colvarmodule.h
 #define COLVARSCRIPT_ERROR -1
 #define COLVARSCRIPT_OK 0
 
diff --git a/src/USER-COLVARS/colvarproxy_lammps.cpp b/src/USER-COLVARS/colvarproxy_lammps.cpp
index d48e547908..f42a2573d2 100644
--- a/src/USER-COLVARS/colvarproxy_lammps.cpp
+++ b/src/USER-COLVARS/colvarproxy_lammps.cpp
@@ -95,7 +95,7 @@ colvarproxy_lammps::colvarproxy_lammps(LAMMPS_NS::LAMMPS *lmp,
   // check if it is possible to save output configuration
   if ((!output_prefix_str.size()) && (!restart_output_prefix_str.size())) {
     fatal_error("Error: neither the final output state file or "
-                 "the output restart file could be defined, exiting.\n");
+                "the output restart file could be defined, exiting.\n");
   }
 
   // try to extract a restart prefix from a potential restart command.
@@ -140,10 +140,10 @@ void colvarproxy_lammps::init(const char *conf_file)
   }
 
   if (cvm::debug()) {
-    log("colvars_atoms = "+cvm::to_str(colvars_atoms)+"\n");
-    log("colvars_atoms_ncopies = "+cvm::to_str(colvars_atoms_ncopies)+"\n");
-    log("positions = "+cvm::to_str(positions)+"\n");
-    log("applied_forces = "+cvm::to_str(applied_forces)+"\n");
+    log("atoms_ids = "+cvm::to_str(atoms_ids)+"\n");
+    log("atoms_ncopies = "+cvm::to_str(atoms_ncopies)+"\n");
+    log("atoms_positions = "+cvm::to_str(atoms_positions)+"\n");
+    log("atoms_applied_forces = "+cvm::to_str(atoms_applied_forces)+"\n");
     log(cvm::line_marker);
     log("Info: done initializing the colvars proxy object.\n");
   }
@@ -160,10 +160,10 @@ colvarproxy_lammps::~colvarproxy_lammps()
 }
 
 // re-initialize data where needed
-void colvarproxy_lammps::setup()
+int colvarproxy_lammps::setup()
 {
   my_timestep  = _lmp->update->dt * _lmp->force->femtosecond;
-  colvars->setup();
+  return colvars->setup();
 }
 
 // trigger colvars computation
@@ -189,27 +189,33 @@ double colvarproxy_lammps::compute()
   }
 
   // backup applied forces if necessary to calculate system forces
-  if (system_force_requested)
-    previous_applied_forces = applied_forces;
+  if (system_force_requested) {
+    atoms_applied_forces = atoms_new_colvar_forces;
+  }
 
   // zero the forces on the atoms, so that they can be accumulated by the colvars
-  for (size_t i = 0; i < applied_forces.size(); i++) {
-    applied_forces[i].x = applied_forces[i].y = applied_forces[i].z = 0.0;
+  for (size_t i = 0; i < atoms_applied_forces.size(); i++) {
+    atoms_new_colvar_forces[i].reset();
   }
 
   bias_energy = 0.0;
 
+  if (cvm::debug()) {
+    log("atoms_ids = "+cvm::to_str(atoms_ids)+"\n");
+    log("atoms_ncopies = "+cvm::to_str(atoms_ncopies)+"\n");
+    log("atoms_positions = "+cvm::to_str(atoms_positions)+"\n");
+    log("atoms_new_colvar_forces = "+cvm::to_str(atoms_new_colvar_forces)+"\n");
+  }
+
   // call the collective variable module
   colvars->calc();
 
-#if 0
-  for (int i=0; i < colvars_atoms.size(); ++i) {
-    fprintf(stderr,"CV: atom %d/%d/%d pos: %g %g %g  for: %g %g %g\n",
-            colvars_atoms[i], colvars_atoms_ncopies[i],
-            positions[i].type, positions[i].x, positions[i].y, positions[i].z,
-            applied_forces[i].x, applied_forces[i].y, applied_forces[i].z);
+  if (cvm::debug()) {
+    log("atoms_ids = "+cvm::to_str(atoms_ids)+"\n");
+    log("atoms_ncopies = "+cvm::to_str(atoms_ncopies)+"\n");
+    log("atoms_positions = "+cvm::to_str(atoms_positions)+"\n");
+    log("atoms_new_colvar_forces = "+cvm::to_str(atoms_new_colvar_forces)+"\n");
   }
-#endif
 
   return bias_energy;
 }
@@ -255,8 +261,8 @@ cvm::real colvarproxy_lammps::position_dist2(cvm::atom_pos const &pos1,
 }
 
 
-inline void colvarproxy_lammps::select_closest_image(cvm::atom_pos &pos,
-                                                     cvm::atom_pos const &ref)
+void colvarproxy_lammps::select_closest_image(cvm::atom_pos &pos,
+                                              cvm::atom_pos const &ref)
 {
   double xtmp = pos.x - ref.x;
   double ytmp = pos.y - ref.y;
@@ -303,74 +309,6 @@ void colvarproxy_lammps::exit(std::string const &message)
   do_exit=true;
 }
 
-enum e_pdb_field {
-  e_pdb_none,
-  e_pdb_occ,
-  e_pdb_beta,
-  e_pdb_x,
-  e_pdb_y,
-  e_pdb_z,
-  e_pdb_ntot
-};
-
-
-e_pdb_field pdb_field_str2enum(std::string const &pdb_field_str)
-{
-  e_pdb_field pdb_field = e_pdb_none;
-
-  if (colvarparse::to_lower_cppstr(pdb_field_str) ==
-      colvarparse::to_lower_cppstr("O")) {
-    pdb_field = e_pdb_occ;
-  }
-
-  if (colvarparse::to_lower_cppstr(pdb_field_str) ==
-      colvarparse::to_lower_cppstr("B")) {
-    pdb_field = e_pdb_beta;
-  }
-
-  if (colvarparse::to_lower_cppstr(pdb_field_str) ==
-      colvarparse::to_lower_cppstr("X")) {
-    pdb_field = e_pdb_x;
-  }
-
-  if (colvarparse::to_lower_cppstr(pdb_field_str) ==
-      colvarparse::to_lower_cppstr("Y")) {
-    pdb_field = e_pdb_y;
-  }
-
-  if (colvarparse::to_lower_cppstr(pdb_field_str) ==
-      colvarparse::to_lower_cppstr("Z")) {
-    pdb_field = e_pdb_z;
-  }
-
-  if (pdb_field == e_pdb_none) {
-    cvm::fatal_error("Error: unsupported PDB field, \""+
-                      pdb_field_str+"\".\n");
-  }
-
-  return pdb_field;
-}
-
-int colvarproxy_lammps::load_coords(char const *pdb_filename,
-                                    std::vector<cvm::atom_pos> &pos,
-                                    const std::vector<int> &indices,
-                                    std::string const &pdb_field_str,
-                                    double const pdb_field_value)
-{
-  cvm::fatal_error("Reading collective variable coordinates "
-                   "from a PDB file is currently not supported.\n");
-  return COLVARS_ERROR;
-}
-
-int colvarproxy_lammps::load_atoms(char const *pdb_filename,
-                                   std::vector<cvm::atom> &atoms,
-                                   std::string const &pdb_field_str,
-                                   double const pdb_field_value)
-{
-  cvm::fatal_error("Selecting collective variable atoms "
-                    "from a PDB file is currently not supported.\n");
-  return COLVARS_ERROR;
-}
 
 int colvarproxy_lammps::backup_file(char const *filename)
 {
@@ -382,33 +320,6 @@ int colvarproxy_lammps::backup_file(char const *filename)
   }
 }
 
-int colvarproxy_lammps::init_lammps_atom(const int &aid, cvm::atom *atom)
-{
-  atom->id = aid;
-  atom->mass = 0.0;
-
-  for (size_t i = 0; i < colvars_atoms.size(); i++) {
-    if (colvars_atoms[i] == aid) {
-      // this atom id was already recorded
-      colvars_atoms_ncopies[i] += 1;
-      return i;
-    }
-  }
-
-  // allocate a new slot for this atom
-  colvars_atoms_ncopies.push_back(1);
-  colvars_atoms.push_back(aid);
-  struct commdata c;
-  c.tag = aid;
-  c.type = 0;
-  c.x = c.y = c.z = 0.0;
-  positions.push_back(c);
-  total_forces.push_back(c);
-  applied_forces.push_back(c);
-
-  return colvars_atoms.size()-1;
-}
-
 // multi-replica support
 
 void colvarproxy_lammps::replica_comm_barrier() {
@@ -429,7 +340,7 @@ int colvarproxy_lammps::replica_comm_recv(char* msg_data,
 }
 
 int colvarproxy_lammps::replica_comm_send(char* msg_data,
-                                                  int msg_len, int dest_rep)
+                                          int msg_len, int dest_rep)
 {
   int retval;
   retval = MPI_Send(msg_data,msg_len,MPI_CHAR,dest_rep,0,inter_comm);
@@ -439,95 +350,48 @@ int colvarproxy_lammps::replica_comm_send(char* msg_data,
   return retval;
 }
 
-// atom member functions, LAMMPS specific implementations
 
-cvm::atom::atom(const int &id)
+
+int colvarproxy_lammps::check_atom_id(int atom_number)
 {
+  int const aid = atom_number;
 
   if (cvm::debug())
-    cvm::log("Adding atom "+cvm::to_str(id)+
-             " for collective variables calculation.\n");
+    log("Adding atom "+cvm::to_str(atom_number)+
+        " for collective variables calculation.\n");
 
-  if (id < 0)
-    cvm::fatal_error("Error: invalid atom ID specified, "+
-                     cvm::to_str(id)+"\n");
-
-  int idx = ((colvarproxy_lammps *) cvm::proxy)->init_lammps_atom(id,this);
-  if (idx < 0)
-    cvm::fatal_error("Error: atom ID , "+cvm::to_str(id)+" does not exist.\n");
-
-  this->index = idx;
-  if (cvm::debug())
-    cvm::log("The index of this atom in the colvarproxy_lammps arrays is "+
-             cvm::to_str(this->index)+".\n");
-
-  this->reset_data();
-}
-
-
-/// For AMBER topologies, the segment id is automatically set to
-/// "MAIN" (the segment id assigned by NAMD's AMBER topology parser),
-/// and is therefore optional when an AMBER topology is used
-cvm::atom::atom(cvm::residue_id const &residue,
-                std::string const     &atom_name,
-                std::string const     &segment_id)
-{
-  cvm::fatal_error("Creating collective variable atoms "
-                   "from a PDB file is currently not supported.\n");
-}
-
-
-// copy constructor
-cvm::atom::atom(cvm::atom const &a)
-  : index(a.index), id(a.id), mass(a.mass)
-{
-  // init_lammps_atom() has already been called by a's constructor, no
-  // need to call it again
-
-  // need to increment the counter anyway
-  colvarproxy_lammps *cp = (colvarproxy_lammps *) cvm::proxy;
-  cp->colvars_atoms_ncopies[this->index] += 1;
-}
-
-
-cvm::atom::~atom()
-{
-  if (this->index >= 0) {
-    colvarproxy_lammps *cp = (colvarproxy_lammps *) cvm::proxy;
-    if (cp->colvars_atoms_ncopies[this->index] > 0)
-      cp->colvars_atoms_ncopies[this->index] -= 1;
+  // TODO add upper boundary check?
+  if ( (aid < 0) ) {
+    cvm::error("Error: invalid atom number specified, "+
+               cvm::to_str(atom_number)+"\n", INPUT_ERROR);
+    return INPUT_ERROR;
   }
+
+  return aid;
 }
 
-void cvm::atom::read_position()
+
+int colvarproxy_lammps::init_atom(int atom_number)
 {
-  colvarproxy_lammps const * const cp = (colvarproxy_lammps *) cvm::proxy;
-  this->pos.x = cp->positions[this->index].x;
-  this->pos.y = cp->positions[this->index].y;
-  this->pos.z = cp->positions[this->index].z;
-  this->mass = cp->positions[this->index].m;
+  int aid = atom_number;
+
+  for (size_t i = 0; i < atoms_ids.size(); i++) {
+    if (atoms_ids[i] == aid) {
+      // this atom id was already recorded
+      atoms_ncopies[i] += 1;
+      return i;
+    }
+  }
+
+  aid = check_atom_id(atom_number);
+  if (aid < 0) {
+    return aid;
+  }
+
+  int const index = colvarproxy::add_atom_slot(aid);
+  // add entries for the LAMMPS-specific fields
+  atoms_types.push_back(0);
+
+  return index;
 }
 
-void cvm::atom::read_velocity()
-{
-  cvm::fatal_error("Error: read_velocity is not yet implemented.\n");
-}
-
-void cvm::atom::read_system_force()
-{
-  colvarproxy_lammps const * const cp = (colvarproxy_lammps *) cvm::proxy;
-  this->system_force.x = cp->total_forces[this->index].x
-    - cp->previous_applied_forces[this->index].x;
-  this->system_force.y = cp->total_forces[this->index].y
-    - cp->previous_applied_forces[this->index].y;
-  this->system_force.z = cp->total_forces[this->index].z
-    - cp->previous_applied_forces[this->index].z;
-}
-
-void cvm::atom::apply_force(cvm::rvector const &new_force)
-{
-  colvarproxy_lammps *cp = (colvarproxy_lammps *) cvm::proxy;
-  cp->applied_forces[this->index].x += new_force.x;
-  cp->applied_forces[this->index].y += new_force.y;
-  cp->applied_forces[this->index].z += new_force.z;
-}
diff --git a/src/USER-COLVARS/colvarproxy_lammps.h b/src/USER-COLVARS/colvarproxy_lammps.h
index 2e05987680..25ffa2502a 100644
--- a/src/USER-COLVARS/colvarproxy_lammps.h
+++ b/src/USER-COLVARS/colvarproxy_lammps.h
@@ -1,3 +1,5 @@
+// -*- c++ -*-
+
 #ifndef COLVARPROXY_LAMMPS_H
 #define COLVARPROXY_LAMMPS_H
 
@@ -15,13 +17,13 @@
 #include <iostream>
 
 #ifndef COLVARPROXY_VERSION
-#define COLVARPROXY_VERSION "2015-07-21"
+#define COLVARPROXY_VERSION "2016-02-28"
 #endif
 
 /* struct for packed data communication of coordinates and forces. */
 struct commdata {
   int tag,type;
-  double x,y,z,m;
+  double x,y,z,m,q;
 };
 
 inline std::ostream & operator<< (std::ostream &out, const commdata &cd)
@@ -52,23 +54,25 @@ class colvarproxy_lammps : public colvarproxy {
   bool system_force_requested;
   bool do_exit;
 
-  std::vector<int>          colvars_atoms;
-  std::vector<size_t>       colvars_atoms_ncopies;
-  std::vector<struct commdata> positions;
-  std::vector<struct commdata> total_forces;
-  std::vector<struct commdata> applied_forces;
-  std::vector<struct commdata> previous_applied_forces;
+  // std::vector<int>          colvars_atoms;
+  // std::vector<size_t>       colvars_atoms_ncopies;
+  // std::vector<struct commdata> positions;
+  // std::vector<struct commdata> total_forces;
+  // std::vector<struct commdata> applied_forces;
+  // std::vector<struct commdata> previous_applied_forces;
+
+  std::vector<int>          atoms_types;
 
   MPI_Comm inter_comm;     // MPI comm with 1 root proc from each world
   int inter_me, inter_num; // rank for the inter replica comm
 
  public:
   friend class cvm::atom;
-  colvarproxy_lammps (LAMMPS_NS::LAMMPS *lmp, const char *,
-                      const char *, const int, const double, MPI_Comm);
+  colvarproxy_lammps(LAMMPS_NS::LAMMPS *lmp, const char *,
+                     const char *, const int, const double, MPI_Comm);
   virtual ~colvarproxy_lammps();
   void init(const char*);
-  void setup();
+  int setup();
 
  // disable default and copy constructor
  private:
@@ -80,13 +84,6 @@ class colvarproxy_lammps : public colvarproxy {
   void set_temperature(double t) { t_target = t; };
   bool need_system_forces() const { return  system_force_requested; };
   bool want_exit() const { return do_exit; };
-  std::vector<int> *             get_tags()   { return &colvars_atoms; };
-  std::vector<struct commdata> * get_coords() { return &positions; };
-  std::vector<struct commdata> * get_forces() { return &applied_forces; };
-  std::vector<struct commdata> * get_oforce() { return &total_forces; };
-
-  // initialize atom structure
-  int init_lammps_atom(const int &, cvm::atom *);
 
   // perform colvars computation. returns biasing energy
   double compute();
@@ -122,21 +119,15 @@ class colvarproxy_lammps : public colvarproxy {
   void select_closest_image(cvm::atom_pos &pos,
                             cvm::atom_pos const &ref_pos);
 
-  int load_atoms(char const *filename,
-                  std::vector<cvm::atom> &atoms,
-                  std::string const &pdb_field,
-                  double const pdb_field_value = 0.0);
-
-  int load_coords(char const *filename,
-                   std::vector<cvm::atom_pos> &pos,
-                   const std::vector<int> &indices,
-                   std::string const &pdb_field,
-                   double const pdb_field_value = 0.0);
-
   int backup_file(char const *filename);
 
   cvm::real rand_gaussian(void) { return _random->gaussian(); };
 
+  int init_atom(int atom_number);
+  int check_atom_id(int atom_number);
+
+  inline std::vector<int> *modify_atom_types() { return &atoms_types; }
+
   // implementation of optional methods from base class
  public:
   // Multi-replica support
@@ -161,8 +152,3 @@ class colvarproxy_lammps : public colvarproxy {
 
 #endif
 
-
-// Emacs
-// Local Variables:
-// mode: C++
-// End:
diff --git a/src/USER-COLVARS/fix_colvars.cpp b/src/USER-COLVARS/fix_colvars.cpp
index 441bd3479d..c46b301119 100644
--- a/src/USER-COLVARS/fix_colvars.cpp
+++ b/src/USER-COLVARS/fix_colvars.cpp
@@ -324,7 +324,6 @@ FixColvars::FixColvars(LAMMPS *lmp, int narg, char **arg) :
   nlevels_respa = 0;
   init_flag = 0;
   num_coords = 0;
-  coords = forces = oforce = NULL;
   comm_buf = NULL;
   force_buf = NULL;
   proxy = NULL;
@@ -443,10 +442,8 @@ void FixColvars::one_time_init()
     proxy = new colvarproxy_lammps(lmp,inp_name,out_name,
                                    rng_seed,t_target,root2root);
     proxy->init(conf_file);
-    coords = proxy->get_coords();
-    forces = proxy->get_forces();
-    oforce = proxy->get_oforce();
-    num_coords = coords->size();
+
+    num_coords = (proxy->modify_atom_positions()->size());
   }
 
   // send the list of all colvar atom IDs to all nodes.
@@ -457,8 +454,7 @@ void FixColvars::one_time_init()
   memory->create(force_buf,3*num_coords,"colvars:force_buf");
 
   if (me == 0) {
-    std::vector<int> *tags_list = proxy->get_tags();
-    std::vector<int> &tl = *tags_list;
+    std::vector<int> &tl = *(proxy->modify_atom_ids());
     inthash_t *hashtable=new inthash_t;
     inthash_init(hashtable, num_coords);
     idmap = (void *)hashtable;
@@ -508,17 +504,20 @@ void FixColvars::setup(int vflag)
 
   if (me == 0) {
 
-    std::vector<struct commdata> &cd = *coords;
-    std::vector<struct commdata> &of = *oforce;
+    std::vector<int>           &id = *(proxy->modify_atom_ids());
+    std::vector<int>           &tp = *(proxy->modify_atom_types());
+    std::vector<cvm::atom_pos> &cd = *(proxy->modify_atom_positions());
+    std::vector<cvm::rvector>  &of = *(proxy->modify_atom_total_forces());
+    std::vector<cvm::real>     &m  = *(proxy->modify_atom_masses());
+    std::vector<cvm::real>     &q  = *(proxy->modify_atom_charges());
 
     // store coordinate data in holding array, clear old forces
 
+
     for (i=0; i<num_coords; ++i) {
       const tagint k = atom->map(taglist[i]);
       if ((k >= 0) && (k < nlocal)) {
 
-        of[i].tag  = cd[i].tag  = tag[k];
-        of[i].type = cd[i].type = type[k];
         of[i].x = of[i].y = of[i].z = 0.0;
 
         if (unwrap_flag) {
@@ -535,10 +534,13 @@ void FixColvars::setup(int vflag)
           cd[i].z = x[k][2];
         }
         if (atom->rmass_flag) {
-          cd[i].m = atom->rmass[k];
+          m[i] = atom->rmass[k];
         } else {
-          cd[i].m = atom->mass[type[k]];
+          m[i] = atom->mass[type[k]];
         }
+	if (atom->q_flag) {
+	  q[i] = atom->q[k];
+	}
       }
     }
 
@@ -553,14 +555,20 @@ void FixColvars::setup(int vflag)
       ndata /= size_one;
 
       for (int k=0; k<ndata; ++k) {
+
         const int j = inthash_lookup(idmap, comm_buf[k].tag);
+
         if (j != HASH_FAIL) {
-          of[j].tag  = cd[j].tag  = comm_buf[k].tag;
-          of[j].type = cd[j].type = comm_buf[k].type;
+
+          tp[j] = comm_buf[k].type;
+
           cd[j].x = comm_buf[k].x;
           cd[j].y = comm_buf[k].y;
           cd[j].z = comm_buf[k].z;
-          cd[j].m = comm_buf[k].m;
+
+          m[j] = comm_buf[k].m;
+          q[j] = comm_buf[k].q;
+
           of[j].x = of[j].y = of[j].z = 0.0;
         }
       }
@@ -597,6 +605,10 @@ void FixColvars::setup(int vflag)
           comm_buf[nme].m = atom->mass[type[k]];
         }
 
+	if (atom->q_flag) {
+          comm_buf[nme].q = atom->q[k];
+        }
+
         ++nme;
       }
     }
@@ -675,7 +687,8 @@ void FixColvars::post_force(int vflag)
   int tmp, ndata;
 
   if (me == 0) {
-    std::vector<struct commdata> &cd = *coords;
+
+    std::vector<cvm::atom_pos> &cd = *(proxy->modify_atom_positions());
 
     // store coordinate data
 
@@ -763,7 +776,9 @@ void FixColvars::post_force(int vflag)
   // broadcast and apply biasing forces
 
   if (me == 0) {
-    std::vector<struct commdata> &fo = *forces;
+
+    std::vector<cvm::rvector> &fo = *(proxy->modify_atom_new_colvar_forces());
+
     double *fbuf = force_buf;
     for (int j=0; j < num_coords; ++j) {
       *fbuf++ = fo[j].x;
@@ -827,7 +842,7 @@ void FixColvars::end_of_step()
     if (me == 0) {
 
       // store old force data
-      std::vector<struct commdata> &of = *oforce;
+      std::vector<cvm::rvector> &of = *(proxy->modify_atom_total_forces());
 
       for (i=0; i<num_coords; ++i) {
         const tagint k = atom->map(taglist[i]);
diff --git a/src/USER-COLVARS/fix_colvars.h b/src/USER-COLVARS/fix_colvars.h
index ae4ead90a0..b87c4c3ed5 100644
--- a/src/USER-COLVARS/fix_colvars.h
+++ b/src/USER-COLVARS/fix_colvars.h
@@ -66,9 +66,13 @@ class FixColvars : public Fix {
   int   me;            // my MPI rank in this "world".
   int   num_coords;    // total number of atoms controlled by this fix
   tagint *taglist;     // list of all atom IDs referenced by colvars.
-  std::vector<struct commdata> *coords; // coordinates of colvar atoms
-  std::vector<struct commdata> *forces; // received forces of colvar atoms
-  std::vector<struct commdata> *oforce; // old total forces of colvar atoms
+
+  // TODO get rid of these
+  // std::vector<cvm::atom_pos> *coords; // coordinates of colvar atoms
+  // std::vector<cvm::rvector> *forces; // received forces of colvar atoms
+  // std::vector<cvm::rvector> *oforce; // old total forces of colvar atoms
+  // std::vector<cvm::real> *masses;
+  // std::vector<cvm::real> *charges;
 
   int   nmax;          // size of atom communication buffer.
   int   size_one;      // bytes per atom in communication buffer.