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