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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 (LISM, CNRS,
Marseille, France).
This code is located in the directory lib/colvars and
needs to be compiled first. More info about this code
can be found in the publication:
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.
See the doc page of fix colvars for more details
There are example scripts for using this package in
examples/USER/colvars
This is a very new interface that does not yet support all
features in the module and will see future optimizations
and improvements. The colvars module library is also available
in NAMD has been thoroughly used and tested there. Bugs and
problems are likely due to the interface layers code.
Thus the current version of this package should be considered
beta quality.
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: 0.1 / 2012-03-03
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