Computation of pressure components due to Class II force fields

John E Carpenter
Journal of Computational Chemistry 2002 April 30, 23 (6): 667-72
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.


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