This directory has source files to build a library that LAMMPS links against when using the USER-COLVARS package.

When you are done building this library, two files should exist in this directory:

libcolvars.a the library LAMMPS will link against Makefile.lammps settings the LAMMPS Makefile will import

The latter file will have settings like this (can be omitted if blank):

colvars_SYSINC = colvars_SYSLIB = colvars_SYSPATH =

SYSINC is for settings needed to compile LAMMPS source files SYSLIB is for additional system libraries needed by this package SYSPATH is the path(s) to where those libraries are

You must insure these settings are correct for your system, else the LAMMPS build will likely fail.

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Collective variable-based calculations in MD

Giacomo Fiorin, Jerome Henin

Institute for Computational Molecular Science Temple University, Philadelphia PA 19122

This is the portable "colvars" module, originally implemented into the NAMD MD code, which is an extensible software framework, that allows enhanced sampling in molecular dynamics simulations. The module is written to maximize performance, portability, flexibility of usage for the user, and extensibility for the developer.

It is freely available in source and binary forms as part of the NAMD molecular dynamics program, and can be linked to other software packages such as GROMACS and LAMMPS.

This library must be built with a C++ compiler, before LAMMPS is built, so LAMMPS can link against it.

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Build the library using one of the provided Makefiles or creating your own, specific to your compiler and system. For example:

make -f Makefile.g++

If the build is successful, you should end up with a libcolvars.a file.