Applications of DL_POLY and DL_MULTI to Organic Molecular Crystals

Molecular Simulation

Volumn 32, Issue 12-13, 2006, Pages 985-997

  Price, S L ^a   Hamad, S ^b   Torrisi, A ^b   Karamertzanis, P G ^a   Leslie, M ^c   Catlow, C R A ^a,b  

^a UNIVERSITY COLLEGE LONDON   (United Kingdom)

^b DAVY FARADAY RESEARCH LABORATORY   (United Kingdom)

^c DARESBURY LABORATORY   (United Kingdom)

Author keywords

Distributed multipoles; Molecular dynamics simulations; Organic solid state; Polymorphism

Indexed keywords

COMPUTER SIMULATION; HYDROGEN BONDS; MOLECULAR CRYSTALS; MOLECULAR DYNAMICS; POLYMORPHISM; SOLID STATE REACTIONS;

DISTRIBUTED MULTIPOLES; MOLECULAR DYNAMICS SIMULATIONS; ORGANIC SOLID STATES; SOLVENT DEPENDENCE;

SOFTWARE PACKAGES;

EID: 34547815374     PISSN: 08927022     EISSN: 10290435     Source Type: Journal    
DOI: 10.1080/08927020600880810     Document Type: Article

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