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