Re: CCL:pressure scaling

[Rick Venable <rvenable.-at-.pollux.cber.nih.gov>]

On Tue, 23 Mar 2004, Lubos Vrbka wrote:
 > could someone explain to me how the isotropic and nonisotropic
 > pressure scaling in molecular dynamics work?
 >
 > can i make big mistake if i use isotropic scaling (nonisotropic is not
 > yet supported by pmemd) for non-isotropic system (solid-liquid
 > interface)?
 It is an issue for liquid:liquid interfaces; see
 COMPUTER-SIMULATION OF LIQUID/LIQUID INTERFACES. 1. THEORY AND
 APPLICATION TO OCTANE/WATER
 ZHANG YH, FELLER SE, BROOKS BR, PASTOR RW
 J CHEM PHYS 103 (23): 10252-10266 DEC 15 1995
 See the discussions of NPAT and NPgammaT ensembles in the above
 reference.  If there's a surface tension, it could be an issue for a
 solid:liquid interface as well, but it may depend on details of the
 solid phase model.
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 Rick Venable           29/500
 FDA/CBER/OVRR Biophysics Lab
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 (301) 496-1905   Rick_Venable.-at-.nih.gov
 ALT email:  rvenable.-at-.speakeasy.org
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