This package implements the "fix colvars" command, which can be used in a LAMMPS input script.

The fix allows use of enhanced sampling methods based on a reduced set of "collective variables", including free-energy estimators based on thermodynamic forces, non-equilibrium work and probability distributions.

The package uses the "Colvars" library, whose source code is included in the LAMMPS source code distribution and must be linked with LAMMPS. See the lib/colvars/README file and the LAMMPS manual for information on building LAMMPS with external libraries. The settings in the Makefile.lammps file in that directory must be correct for LAMMPS to build correctly with this package installed.

The files in the USER-COLVARS package folder implement an interface between LAMMPS and Colvars, originally written by Axel Kohlmeyer (akohlmey@gmail.com) and maintained by Giacomo Fiorin (giacomo.fiorin@gmail.com).

More info about the Colvars library can be found at:

https://github.com/colvars/colvars

and in the reference article:

Using collective variables to drive molecular dynamics simulations, G. Fiorin, M. L. Klein, and J. Henin, Molecular Physics 111, 3345 (2013) http://dx.doi.org/10.1080/00268976.2013.813594

A reference manual for the package and library is included with the LAMMPS doc pages: doc/PDF/colvars-refman-lammps.pdf which also includes citations to the articles documenting the various methods that make use Colvars.

There are also example scripts for using this package in the folder examples/USER/colvars, as well as the GitHub page for Colvars.

Please contact Giacomo Fiorin (giacomo.fiorin@gmail.com) for questions regarding this package.

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Version: 2016-12-22