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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 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

   
   
 
For more information about DMAREL please contact Bill Smith w.smith@dl.ac.uk
 
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Software:
GAMESS-UK
DL_POLY
DL_MESO
DL_MULTI
DMAREL

ChemShell

CHARMM
/GAMESS-UK

The CCP1 GUI

DL-FIND

 
Collaborations:
CCP1
CCP5
Modelling Superoxide Dismutases
Crystal Polymorph Prediction
Modelling powders
Diffusion at Grain Boundaries
QUASI
 
Reports:
SESP
 
People:
Paul Sherwoood
Bill Smith
Laurence Ellison
John Purton
C.W. Yong
Michael Seaton
Tom Keal
Rick Anderson
Sebastian Metz
Ilian Todorov