DL_MULTI - A DL_POLY package to simulate rigid molecules with multipoles
M. Leslie
CSE Department, CLRC Daresbury Laboratory.
This package allows molecular dynamics simulation of rigid molecules
with the electrostatics described by a distributed multipole. It is
based on the DL_POLY simulation package. The modifications were written
by M. Leslie who was in the the Molecular Simulation Group
(now part of the Computational Chemistry Group,
MSG) at
Daresbury Laboratory under the auspices of the Engineering and
Physical Sciences Research Council (EPSRC) for the EPSRC's
Collaborative Computational Project for the Computer Simulation of
Condensed Phases
(CCP5).
There is one version of DL_MULTI available based on DL_POLY 2. It
uses the parallel replicated data strategy and uses Ewald sum
electrostatics.
A description of the program may be obtained from the manuals
DL_MULTI is supplied to individuals under an academic
licence, which is free of cost to academic scientists pursuing
scientific research of a non-commercial nature. Please see the web
page Registering for the DL_MULTI
Package for instructions. Commercial organisations interested in
acquiring the package should approach Dr. W. Smith at Daresbury
Laboratory in the first instance. Daresbury Laboratory is the sole
centre for distribution of the package.
REGISTER HERE
