On Sat, May 08, 2010, Jason Swails wrote:
>
> DV/DL is just calculated as a difference between the energies computed with
> both hamiltonians...
This is correct.
>.... (so the closer together the lambdas are, the more the
> slope approaches a true derivative).
This is not correct: the DV/DL values are always true derivatives, and have
nothing to do with how closely spaced the lambdas are. The code doesn't know
or care if there are (in fact) and "other lambdas".
Concerning other parts of this thread: the constant pH implementation uses
the "dummy atom" approach for H atoms that disappear, not the "softcore"
approach with different numbers of atoms at the two endpoints. I'm not sure
which approach the original poster is using, and which terms are present or
absent depends on that choice.
...dac
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Received on Sun May 09 2010 - 07:30:03 PDT
