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Control and Prediction of the Organic Solid State

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DMAREL

DMACRYS was based on DMAREL, which was written by Dr M Leslie (Computational Chemistry Group, (CCG) at STFC's Daresbury Laboratory) in conjunction with UCL, 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). Dr D J Willock and Dr G M Day worked under the supervision of Prof S L Price (UCL) and Dr M Leslie (STFC), funded by EPSRC and UCL respectively, producing significant sections of the code to supplement those written by Dr M Leslie. DMAREL is available as a legacy code, but is no longer supported, and new users are strongly recommended to use DMACRYS.

The reference for work with DMAREL is Willock DJ, Price SL, Leslie M, Catlow CRA. The Relaxation of Molecular Crystal Structures Using a Distributed Multipole Electrostatic Model. Journal of Computational Chemistry 16(5), 628-647 (1995).

DMAREL is currently only available through the STFC. Please visit their webpages for more information.

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