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Persistent URL
http://purl.org/net/epubs/work/54130
Record Status
Checked
Record Id
54130
Title
Program MDCSPC4: molecular dynamics computer simulation of molecular ionic crystals
Contributors
W Smith (SERC Daresbury Lab.)
Abstract
The program MDCSPC4 performs molecular dynamics computer simulations of phase changes in molecular ionic crystals. The program employs the equations of motion derived by Parrinello and Rahman, in which the simulation cell is permitted to change volume and shape in response to an applied isotropic pressure. The nature of the ionic species handled by the program includes monatomic ions, molecular ions and neutral molecules with anisotropic charge distributions. The molecular species are treated as rigid and non-polarisable.
Organisation
CSE
,
CSE-CCG
,
SERC
Keywords
Funding Information
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Language
English (EN)
Type
Details
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Year
Report
DL Technical Reports
DL-SCI-TM84T. 1992.
DL-SCI-TM84T.pdf
1992
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