This package implements 4 commands which can be used in a LAMMPS input script:

pair_style cg/cmm pair_style cg/cmm/coul/cut pair_style cg/cmm/coul/long angle_style cg/cmm :ul

These styles allow coarse grained MD simulations with the parametrization of Shinoda, DeVane, Klein, Mol Sim, 33, 27 (2007) (cg/cmm), with extensions to simulate ionic liquids, electrolytes, lipids and charged amino acids (to be published soon).

See the doc pages for these commands for details.

There are example scripts for using this package in examples/USER/cg-cmm.

The current version of this package should be considered beta quality. The CG potentials work correctly and well, but there will be optimizations, cleanups and additional tools to aid in setting up and analyzing simulations with this package added in the next months.

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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Thanks for contributions, support and testing goes to

Wataru Shinoda (AIST, Tsukuba) Russell DeVane (CMM / U Penn, Philadelphia) Balasubramanian Sundaram (JNCASR, Bangalore) Michael L. Klein (CMM / U Penn, Philadelphia)

version: 0.98 / 2008-01-31