DMAREL - An energy minimisation package to simulate rigid molecules with multipoles
M. Leslie
CSE Department, CLRC Daresbury Laboratory.
This package allows energy minimisation of rigid molecules
with the electrostatics described by a distributed multipole.
It was written
by M. Leslie who was in
the Computational Chemistry Group,
CCG) 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).
The download contains a number of programs. The distribution
consists of one file, dmarel_4_1.tgz. When this is unpacked, it
contains .tgz archives of the separate programs.
-
dmarel_4.1 is the main energy minimisation program.
-
neigh_3.1.13 is the preprocessor program called neighbours
which constructs an input file for dmarel.
-
dmarel_3.1 is a version of dmarel used to calculate zone
centre phonon frequencies and other properties of a minimised
structure.
-
neighbours3.01_manual.pdf is the user manual for neighbours
-
manual.tgz is the manual for dmarel
-
resph1.tar.gz is a set of datasets used to run a test case.
DMAREL has been completely revised to have a different scheme for
labelling atoms allowing much larger cells and molecules to be modelled
with a wider range of atomic types. The new program DMACRYS is supplied and
licensed on the same terms as DMAREL by University College London and
supported by "Control and Prediction of Organic Solid State" (see DMACRYS
pages on www.cposs.org.uk).
DMAREL 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 DMAREL
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
