I put soft-core free energy code into gibbs a long time ago, but it
seems to have
disappeared. I probably have an old version around somewhere if someone
wanted to see how it was implemented. I think it was fairly straightforward.
carlos
>On Tue, Feb 15, 2005, David A. Case wrote:
>
>
>
>>I don't know of any efforts to put soft-cores into Amber.
>>
>>
>
>OK: a correction. There *have* been soft-core related efforts in Amber, by
>Dave Pearlman and by the Simmerling group. I just meant that there are
>no Gromacs-like soft cores for free energy calculations (as far as I know).
>
>...dac
>
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Received on Tue Feb 15 2005 - 23:53:01 PST
