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

This fix allows use of "collective variables" to implement Adaptive Biasing Force, Metadynamics, Steered MD, Umbrella Sampling and Restraints.

This package uses an external library in lib/colvars which must be compiled before making 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 external library is a portable collective variable module library written and maintained by Giacomo Fiorin (ICMS, Temple University, Philadelphia, PA, USA) and Jerome Henin (IBPC, CNRS, Paris, France).

More info about this library can be found at: http://colvars.github.io

and in these publications:

Using collective variables to drive molecular dynamics simulations, Giacomo Fiorin, Michael L. Klein & Jérôme Hénin: Molecular Physics, 111, 3345-3362 (2013)

Exploring Multidimensional Free Energy Landscapes Using Time-Dependent Biases on Collective Variables, J. Hénin, G. Fiorin, C. Chipot, and M. L. Klein, J. Chem. Theory Comput., 6, 35-47 (2010).

The colvars fix implementes a thin interface layer, which exchanges information between LAMMPS and the collective variable module. This interface was written and is maintained by Axel Kohlmeyer (akohlmey@gmail.com)

See the doc page of fix colvars for more details.

There is a reference manual for the package included with the LAMMPS doc pages: doc/PDF/colvars-refman-lammps.pdf

There are example scripts for using this package in examples/USER/colvars.

The person who created this package is Axel Kohlmeyer at Temple U (akohlmey at gmail.com). Contact him directly if you have questions.

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Version: 2015-01-08