[gmx-users] question on thermodynamic integration
sir_donald_bradman at yahoo.com
Wed Jul 5 20:37:48 CEST 2006
i'd like to know whether people have attempted to do
thermodynamic integration by continuously changing a
constraint distance with time. i've not seen such an
approach discussed on this mailing list, and i'm
wondering whether it's an incredibly stupid idea for
some reason i have yet to fathom.
i'm also curious about the distribution of work values
(integral (dH/dLambda) dLambda) encountered when one
does this for a solvated system.
any feedback will be most appreciated.
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