interactions in flexible cel

From: Anna Modzelewska (amodzelewska_at_iimcb.gov.pl)
Date: Wed Jun 29 2005 - 00:34:51 CDT

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Hi,
how to calculate energy of interaction for a simulation with constant pressure and flexible cell?
I guess, I should add to the .conf file a script which would inform namd, that cell dimensions change every step. Does anyone have a such script?

Thanks for help
Anna

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 Anna Modzelewska, M.Sc. amodzelewska_at_iimcb.gov.pl
 International Institute of Molecular and Cell Biology
 http://www.iimcb.gov.pl/
 Trojdena 4, 02-109 Warsaw, Poland
 phone: +48 22 5970721 fax: +48 22 5970715
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