OPEN IN READ APP
JOURNAL ARTICLE

Computation of pressure components due to Class II force fields

John E Carpenter
Journal of Computational Chemistry 2002 April 30, 23 (6): 667-72
11939599
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.

Discussion

You are not logged in. Sign Up or Log In to join the discussion.

Trending Papers

Available on the App Store

Available on the Play Store
Remove bar
Read by QxMD icon Read
11939599
×

Search Tips

Use Boolean operators: AND/OR

diabetic AND foot
diabetes OR diabetic

Exclude a word using the 'minus' sign

Virchow -triad

Use Parentheses

water AND (cup OR glass)

Add an asterisk (*) at end of a word to include word stems

Neuro* will search for Neurology, Neuroscientist, Neurological, and so on

Use quotes to search for an exact phrase

"primary prevention of cancer"
(heart or cardiac or cardio*) AND arrest -"American Heart Association"