diff --git a/doc/Section_history.html b/doc/Section_history.html
index a8cad8ada6..5272e34c21 100644
--- a/doc/Section_history.html
+++ b/doc/Section_history.html
@@ -31,11 +31,10 @@ GranFlow for granular materials.
are being worked on; some haven't been implemented because of lack of
time or interest; others are just a lot of work!
-- Monte Carlo bond-swapping for polymers (was in Fortran LAMMPS)
-
- torsional shear boundary conditions and temperature calculation
-
- NPT with changing box shape (Parinello-Rahman)
+
- NPT with changing box shape (Parinello-Rahman)
- bond creation potentials
- long-range point dipole solver
+
- torsional shear boundary conditions and temperature calculation
- charge equilibration
- ReaxFF force field from Bill Goddard's group
diff --git a/doc/Section_history.txt b/doc/Section_history.txt
index 461ce67005..c1d9d3c8fc 100644
--- a/doc/Section_history.txt
+++ b/doc/Section_history.txt
@@ -28,11 +28,10 @@ These are new features we'd like to eventually add to LAMMPS. Some
are being worked on; some haven't been implemented because of lack of
time or interest; others are just a lot of work!
-Monte Carlo bond-swapping for polymers (was in Fortran LAMMPS)
-torsional shear boundary conditions and temperature calculation
NPT with changing box shape (Parinello-Rahman)
bond creation potentials
long-range point dipole solver
+torsional shear boundary conditions and temperature calculation
charge equilibration
ReaxFF force field from Bill Goddard's group :ul
diff --git a/doc/Section_intro.html b/doc/Section_intro.html
index 0ff30903d1..46edaa4fc8 100644
--- a/doc/Section_intro.html
+++ b/doc/Section_intro.html
@@ -134,7 +134,7 @@ commands)
- water potentials: TIP3P, TIP4P, SPC
- implicit solvent potentials: hydrodynamic lubrication, Debye
- long-range Coulombics and dispersion: Ewald, PPPM (similar to particle-mesh Ewald), Ewald/N for long-range Lennard-Jones
-
- CHARMM, AMBER, OPLS force-field compatibility
+
- CHARMM, AMBER, OPLS, GROMACS, force-field compatibility
Creation of atoms:
@@ -155,13 +155,13 @@ commands)
orthogonal or non-orthogonal (triclinic symmetry) simulation domains
constant NVE, NVT, NPT, NPH integrators
thermostatting options for groups and geometric regions of atoms
- pressure control via Nose/Hoover barostatting in 1 to 3 dimensions
+ pressure control via Nose/Hoover or Berendsen barostatting in 1 to 3 dimensions
simulation box deformation (tensile and shear)
harmonic (umbrella) constraint forces
independent or coupled rigid body integration
SHAKE bond and angle constraints
walls of various kinds
- targeted molecular dynamics (TMD) constraints
+ targeted molecular dynamics (TMD) and steered molecule dynamics (SMD) constraints
non-equilibrium molecular dynamics (NEMD)
variety of additional boundary conditions and constraints
@@ -455,6 +455,12 @@ the list.
+| fix smd for steered MD | Axel Kohlmeyer (U Penn) |
+| GROMACS pair potentials | Mark Stevens (Sandia) |
+| lmp2vmd tool | Axel Kohlmeyer (U Penn) |
+| compute group/group | Naveen Michaud-Agrawal (Johns Hopkins U) |
+| CG-CMM user package for coarse-graining | Axel Kohlmeyer (U Penn) |
+| cosine/delta angle potential | Axel Kohlmeyer (U Penn) |
| VIM editor add-ons for LAMMPS input scripts | Gerolf Ziegenhain |
| pair lubricate | Randy Schunk (Sandia) |
| compute ackland/atom | Gerolf Zeigenhain |
diff --git a/doc/Section_intro.txt b/doc/Section_intro.txt
index cfba53f6d7..5ff97a316e 100644
--- a/doc/Section_intro.txt
+++ b/doc/Section_intro.txt
@@ -136,7 +136,7 @@ commands)
implicit solvent potentials: hydrodynamic lubrication, Debye
long-range Coulombics and dispersion: Ewald, \
PPPM (similar to particle-mesh Ewald), Ewald/N for long-range Lennard-Jones
- CHARMM, AMBER, OPLS force-field compatibility :ul
+ CHARMM, AMBER, OPLS, GROMACS, force-field compatibility :ul
Creation of atoms: :h4
("read_data"_read_data.html, "lattice"_lattice.html,
@@ -155,13 +155,13 @@ Ensembles, constraints, and boundary conditions: :h4
orthogonal or non-orthogonal (triclinic symmetry) simulation domains
constant NVE, NVT, NPT, NPH integrators
thermostatting options for groups and geometric regions of atoms
- pressure control via Nose/Hoover barostatting in 1 to 3 dimensions
+ pressure control via Nose/Hoover or Berendsen barostatting in 1 to 3 dimensions
simulation box deformation (tensile and shear)
harmonic (umbrella) constraint forces
independent or coupled rigid body integration
SHAKE bond and angle constraints
walls of various kinds
- targeted molecular dynamics (TMD) constraints
+ targeted molecular dynamics (TMD) and steered molecule dynamics (SMD) constraints
non-equilibrium molecular dynamics (NEMD)
variety of additional boundary conditions and constraints :ul
@@ -441,6 +441,12 @@ the list.
:link(sjp,http://www.cs.sandia.gov/~sjplimp)
+fix smd for steered MD : Axel Kohlmeyer (U Penn)
+GROMACS pair potentials : Mark Stevens (Sandia)
+lmp2vmd tool : Axel Kohlmeyer (U Penn)
+compute group/group : Naveen Michaud-Agrawal (Johns Hopkins U)
+CG-CMM user package for coarse-graining : Axel Kohlmeyer (U Penn)
+cosine/delta angle potential : Axel Kohlmeyer (U Penn)
VIM editor add-ons for LAMMPS input scripts : Gerolf Ziegenhain
pair lubricate : Randy Schunk (Sandia)
compute ackland/atom : Gerolf Zeigenhain