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pressure algorithm in CHARMM
#37136 08/31/18 09:38 AM
Joined: Mar 2007
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J
jeffrey Offline OP
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Could someone tell me which algorithm of pressure calculation CHARMM used? I noticed some difference in the pressure values from different software with the same force field and interaction settings and want to understand further about where the difference is from.

Thanks!

Jeff

Re: pressure algorithm in CHARMM
jeffrey #37137 08/31/18 04:30 PM
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rmv Online Content
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There is more than one method available, so we cannot answer w/o more information, such as some CHARMM input.

See also pressure.doc


Rick Venable
computational chemist


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