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The following is list of relevant issues fixed and improvements: Fix forces and missing output of runtime histogram for histogramRestraint https://github.com/Colvars/colvars/pull/246 Use fix_modify to add configuration to Colvars: https://github.com/Colvars/colvars/pull/216 Fix componentCoeff and name not working with orientationAngle components: https://github.com/Colvars/colvars/issues/213 Fix 1-timestep offset with extendedLagrangian: https://github.com/Colvars/colvars/pull/210 Changes to improve compiler support: https://github.com/Colvars/colvars/pull/203 Fix ignored anisotropic cutoff3 for groupCoordNum: https://github.com/Colvars/colvars/pull/202 New dipoleMagnitude variable: https://github.com/Colvars/colvars/pull/198 Parser improvements: https://github.com/Colvars/colvars/pull/196
This is the LAMMPS software package. LAMMPS stands for Large-scale Atomic/Molecular Massively Parallel Simulator. Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains certain rights in this software. This software is distributed under the GNU General Public License. ---------------------------------------------------------------------- LAMMPS is a classical molecular dynamics simulation code designed to run efficiently on parallel computers. It was developed at Sandia National Laboratories, a US Department of Energy facility, with funding from the DOE. It is an open-source code, distributed freely under the terms of the GNU Public License (GPL). The primary author of the code is Steve Plimpton, who can be emailed at sjplimp@sandia.gov. The LAMMPS WWW Site at lammps.sandia.gov has more information about the code and its uses. The LAMMPS distribution includes the following files and directories: README this file LICENSE the GNU General Public License (GPL) bench benchmark problems cmake CMake build system doc documentation examples simple test problems lib libraries LAMMPS can be linked with potentials interatomic potential files python Python wrapper on LAMMPS as a library src source files tools pre- and post-processing tools Point your browser at any of these files to get started: http://lammps.sandia.gov/doc/Manual.html the LAMMPS manual http://lammps.sandia.gov/doc/Intro.html hi-level introduction http://lammps.sandia.gov/doc/Build.html how to build LAMMPS http://lammps.sandia.gov/doc/Run_head.html how to run LAMMPS http://lammps.sandia.gov/doc/Developer.pdf LAMMPS developer guide You can also create these doc pages locally: % cd doc % make html # creates HTML pages in doc/html % make pdf # creates Manual.pdf and Developer.pdf