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lammps/src/USER-COLVARS/README
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This package implements the "fix colvars" command which can be used
in a LAMMPS input script.
This fix allows to use "collective variables" to implement
Adaptive Biasing Force, Metadynamics, Steered MD, Umbrella
Sampling and Restraints. This code consists of two parts:
- 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).
A copy of this code is located in the directory lib/colvars
and needs to be compiled first. More info about this code
can be found at: http://colvars.github.io
and in the publications:
Using collective variables to drive molecular dynamics
simulations,
Giacomo Fiorin, Michael L. Klein & Jérôme Hénin (2013):
Molecular Physics DOI:10.1080/00268976.2013.813594
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 and 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: 2013-06-27
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