Single topology FEP

From: Sébastien Légaré (Sebastien.Legare_at_rsvs.ulaval.ca)
Date: Thu Dec 11 2008 - 15:05:07 CST

Hello everyone,

Is there a way to do or emulate single topology FEP in namd without fixing
atoms? Would an harmonic constraint between corresponding atoms of each state
be a valid method?

Thanks

Sébastien Légaré
Ph. D. Student
Laval University
Quebec, Canada, G1V 0A6
418-656-2131 #11577

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