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## Collective variables module (Colvars)
A software module for molecular simulation and analysis that provides a
high-performance implementation of sampling algorithms defined on a reduced
space of continuously differentiable functions (aka collective variables).
The module itself implements a variety of functions and algorithms, including
free-energy estimators based on thermodynamic forces, non-equilibrium work and
probability distributions.
For a brief description see:
http://colvars.github.io/
https://github.com/colvars/colvars/
## How to build
This directory has source files to build a library that LAMMPS
links against when using the USER-COLVARS package.
This library must be built with a C++ compiler, *before* LAMMPS is built and
*after* packages are configured, so that LAMMPS can link against it.
You can use the provided Makefile.* files or create your own, specific to your
compiler and system. For example:
cd src
make yes-user-colvars
cd ../lib/colvars
make -f Makefile.g++
where Makefile.g++ uses the GNU C++ compiler and is a good template to start.
**Optional**: if you use the Install.py script provided in this folder, you
can give the machine name as the '-m' argument. This can be the suffix of one
of the files from either this folder, or from src/MAKE/MACHINES.
*This is only supported by the Install.py within the lib/colvars folder*.
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
IMPORTANT: You must examine the final Makefile.lammps to insure it is
correct for your system, else the LAMMPS build will likely fail.
If you want to set a debug flag recognized by the library, the
settings in Makefile.common should work.
Note: some Colvars functions use the Lepton mathematical expression parser,
which is here included (no additional steps required). For more details, see:
https://simtk.org/projects/lepton
## Documentation
For the reference manual see:
http://colvars.github.io/colvars-refman-lammps
A copy of the reference manual is also in:
doc/PDF/colvars-refman-lammps.pdf
Also available is a Doxygen-based developer documentation:
http://colvars.github.io/doxygen/html/
The reference article is:
G. Fiorin, M. L. Klein, and J. Henin,
Molecular Physics 111, 3345 (2013).
http://dx.doi.org/10.1080/00268976.2013.813594
## Updating to the latest version
To recompile LAMMPS with the most recent version of this module, the `master`
branch of this repository from GitHub, or clone it via git:
git clone https://github.com/colvars/colvars.git
and run the provided `update-colvars-code.sh` script against the unpacked
LAMMPS source tree:
./update-colvars-code.sh /path/to/lammps/folder
Please report bugs and request new features at:
https://github.com/colvars/colvars/issues
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