Homec4science
Diffusion lammps (lammm-master-deprecated) Browse

lammps/src/USER-CG-CMM/README
2049fa738045lammm-master-deprecated

Last Change
Raw File

README
View Options

This package implements 3 commands which can be used in a LAMMPS input
script:
pair_style lj/sdk
pair_style lj/sdk/coul/long
angle_style sdk
These styles allow coarse grained MD simulations with the
parametrization of Shinoda, DeVane, Klein, Mol Sim, 33, 27 (2007)
(SDK), with extensions to simulate ionic liquids, electrolytes,
lipids and charged amino acids.
See the doc pages for these commands for details.
There are example scripts for using this package in
examples/USER/cg-cmm.
This is the second generation implementation reducing the the clutter
of the previous version. For many systems with long range
electrostatics, it will be faster to use pair_style hybrid/overlay
with lj/sdk and coul/long instead of the combined lj/sdk/coul/long
style, since the number of charged atom types is usually small. To
exploit this property, the use of the kspace_style pppm/cg is
recommended over regular pppm. For all new styles, input file backward
compatibility is provided. The old implementation is still available
through appending the /old suffix. These will be discontinued and
removed after the new implementation has been fully validated.
The current version of this package should be considered beta
quality. The CG potentials work correctly for "normal" situations, but
have not been testing with all kinds of potential parameters and
simuation systems.
The person who created this package is Axel Kohlmeyer at Temple U
(akohlmey at gmail.com). Contact him directly if you have questions.
---------------------------------
Thanks for contributions, support and testing goes to
Wataru Shinoda (AIST, Tsukuba)
Russell DeVane (Procter & Gamble)
Michael L. Klein (CMM / U Penn, Philadelphia)
Balasubramanian Sundaram (JNCASR, Bangalore)
version: 0.99 / 2011-11-29
c4science · Help