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Persistent URL http://purl.org/net/epubs/work/54130
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Record Id 54130
Title Program MDCSPC4: molecular dynamics computer simulation of molecular ionic crystals
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
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Language English (EN)
Type Details URI(s) Local file(s) Year
Report DL Technical Reports DL-SCI-TM84T. 1992. DL-SCI-TM84T.pdf 1992