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Computation of pressure components due to Class II force fields
Author(s) -
Carpenter John E.
Publication year - 2002
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.10070
Subject(s) - force field (fiction) , tensor (intrinsic definition) , computation , field (mathematics) , virial theorem , conservative force , central force , classical mechanics , statistical physics , physics , mathematics , geometry , pure mathematics , quantum mechanics , algorithm , galaxy
It has been shown that purely angle dependent terms in a force field do not contribute to the total pressure in a molecular simulation. However, this is not the case for the individual components of the pressure tensor, and is also untrue for crossterms in the force field including bond stretch. In this article, we show that virial contributions to the pressure tensor are easily computed in terms of bond distance vectors and atom forces for the bond topologies present in a Class II force field. Results from a simulation of a phospholipid biomembrane using the cff97 force field show that angle and torsional crossterms make a significant contribution to the pressure tensor. © 2002 Wiley Periodicals, Inc. J Comput Chem 23: 667–672, 2002