From: Anna Modzelewska (amodzelewska_at_iimcb.gov.pl)
Date: Fri Jun 24 2005 - 04:31:27 CDT
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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