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A 10000 particle molecular dynamics model with long range forces

✍ Scribed by R.W. Hockney; S.P. Goel; J.W. Eastwood


Publisher
Elsevier Science
Year
1973
Tongue
English
Weight
288 KB
Volume
21
Category
Article
ISSN
0009-2614

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✦ Synopsis


A technique is described for the computer simulation of the motion of 10000 simulated molecr:les. The number of computer operations per time-s:ep is proportional to the number of simuhred particles even though the forcr of interaction may be long range and no force cut-off is employed.


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## Abstract Normal coordinate calculations have been performed for urea and deuterated urea in the crystalline state. We have used the modified Urey–Bradley–Shimanouchi intramolecular potential energy function and a rather sophisticated intermolecular energy function to reproduce I.R. and Raman fre