git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@962 f3b2605a-c512-4ea7-a41b-209d697bcdaa

doc/Eqs/pair_airebo.tex

@@ -0,0 +1,11 @@
+\documentclass[12pt]{article}
+
+\begin{document}
+
+$$ 
+  E = \frac{1}{2} \sum_i \sum_{j \neq i} 
+  \left[ E^{REBO}_{ij} + E^{LJ}_{ij} + 
+    \sum_{k \neq i,j} \sum_{l \neq i,j,k} E^{TORSION}_{kijl} \right] 
+$$
+
+\end{document}

doc/Section_history.html

@@ -31,12 +31,13 @@ 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!
 </P>
-<UL><LI>Monte Carlo bond-swapping for polymers (was in Fortran LAMMPS)
+<UL><LI>more complete per-atom energy and stress computations
+<LI>Monte Carlo bond-swapping for polymers (was in Fortran LAMMPS)
 <LI>torsional shear boundary conditions and temperature calculation
 <LI>NPT with changing box shape (Parinello-Rahman)
 <LI>bond creation potentials
 <LI>long-range point dipole solver
-<LI>REBO bond-order potential
+<LI>charge equilibration
 <LI>ReaxFF force field from Bill Goddard's group 
 </UL>
 <HR>

doc/Section_history.txt

@@ -28,12 +28,13 @@ 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!
 
+more complete per-atom energy and stress computations
 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
-REBO bond-order potential
+charge equilibration
 ReaxFF force field from Bill Goddard's group :ul
 
 :line

doc/Section_intro.html

@@ -129,9 +129,10 @@ commands)
 <LI>  dihedral potentials: harmonic, CHARMM, multi-harmonic, helix,     class 2 (COMPASS), OPLS
 <LI>  improper potentials: harmonic, cvff, class 2 (COMPASS)
 <LI>  hybrid potentials: multiple pair, bond, angle, dihedral, improper     potentials can be used in one simlulation
+<LI>  overlayed potentials: multiple pair potentials can be superposed
 <LI>  polymer potentials: all-atom, united-atom, bead-spring, breakable
 <LI>  water potentials: TIP3P, TIP4P, SPC
-<LI>  long-range Coulombics: Ewald, PPPM (similar to particle-mesh Ewald)
+<LI>  long-range Coulombics and dispersion: Ewald,     PPPM (similar to particle-mesh Ewald), Ewald/N for long-range Lennard-Jones
 <LI>  CHARMM, AMBER, OPLS force-field compatibility 
 </UL>
 <H4>Creation of atoms: 
@@ -181,8 +182,10 @@ commands)
 <UL><LI>  log file of thermodynanmic info
 <LI>  text dump files of atom coords, velocities, other per-atom quantities
 <LI>  binary restart files
-<LI>  per-atom energy, stress, centro-symmetry parameter
+<LI>  per-atom quantities (energy, stress, centro-symmetry parameter, etc)
 <LI>  user-defined system-wide (log file) or per-atom (dump file) calculations
+<LI>  spatial and time averaging of per-atom quantities
+<LI>  time averaging of system-wide quantities
 <LI>  atom snapshots in native, XYZ, XTC, DCD formats 
 </UL>
 <H4>Pre- and post-processing: 

doc/Section_intro.txt

@@ -130,9 +130,11 @@ commands)
   improper potentials: harmonic, cvff, class 2 (COMPASS)
   hybrid potentials: multiple pair, bond, angle, dihedral, improper \
     potentials can be used in one simlulation
+  overlayed potentials: multiple pair potentials can be superposed
   polymer potentials: all-atom, united-atom, bead-spring, breakable
   water potentials: TIP3P, TIP4P, SPC
-  long-range Coulombics: Ewald, PPPM (similar to particle-mesh Ewald)
+  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
 
 Creation of atoms: :h4
@@ -178,8 +180,10 @@ Output: :h4
   log file of thermodynanmic info
   text dump files of atom coords, velocities, other per-atom quantities
   binary restart files
-  per-atom energy, stress, centro-symmetry parameter
+  per-atom quantities (energy, stress, centro-symmetry parameter, etc)
   user-defined system-wide (log file) or per-atom (dump file) calculations
+  spatial and time averaging of per-atom quantities
+  time averaging of system-wide quantities
   atom snapshots in native, XYZ, XTC, DCD formats :ul
 
 Pre- and post-processing: :h4