On Wed, Jul 25, 2012, Damodaran, Komath wrote:
>
> Is there a way to output the molecular surface generated during the MMPB
> calculation? I understand that in Amber 11 (and 12) it is calculated at
> a higher resolution than in Amber10.
Look at the "isurfchg" variable for pbsa. Not sure is documented in the
manual, so you might have to look in pb_force.F90 to see how it works.
....dac
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Received on Thu Jul 26 2012 - 05:30:02 PDT
