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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

   
   
 
For more information about DL_MULTI please contact Bill Smith w.smith@dl.ac.uk
 
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