This package implements 4 commands which can be used in a LAMMPS input
script:
pair_style lj/spica
pair_style lj/spica/coul/long
pair_style lj/spica/coul/msm
angle_style spica
These styles allow coarse grained MD simulations with the
parametrization of the SPICA (formerly called SDK) and the pSPICA
force fields, to simulate biological or soft material systems.
For details about the force fields using this implementation,
see the following papers:
SDK - Shinoda, DeVane, Klein, Mol Sim, 33, 27-36 (2007).
SPICA - Seo, Shinoda, J Chem Theory Comput, 15, 762-774 (2019).
pSPICA - Miyazaki, Okazaki, Shinoda, J Chem Theory Comput, 16, 782-793 (2020).
Summary information on these force fields can be found at this web site:
https://www.spica-ff.org
See the doc pages for these commands for details.
There are example scripts for using this package in
examples/PACKAGES/cgspica
This is the third generation implementation (version 2.0) changing style
names and adding a new function type. The following pair and angle styles
are available for backward compatibility:
pair_style lj/sdk
pair_style lj/sdk/coul/long
pair_style lj/sdk/coul/msm
angle_style sdk
The second generation implementation (version 1.0) is to reduce 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/spica and coul/long instead of the combined lj/spica/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.
Original Author: Axel Kohlmeyer (akohlmey at gmail.com) at Temple U .
Maintainers : Yusuke Miyazaki (ymiyazaki93 at gmail.com) and
Wataru Shinoda (shinoda at okayama-u.ac.jp) at Okayama U.
Contact them if you have questions.
---------------------------------
Thanks for contributions, support and testing goes to
Russell DeVane (Procter & Gamble)
Michael L. Klein (Temple University, Philadelphia)
Balasubramanian Sundaram (JNCASR, Bangalore)
version: 1.0 / 2017-04-26
version: 2.0 / 2022-07-08
