Unfortunately, Qin's fast surface area calculation/integration option is
not documented in the manual, but the option is indeed fully implemented
and tested. We will issue a correction to the manual this week.
Ray
On Thu, Jul 26, 2012 at 5:00 AM, David A. Case <case.biomaps.rutgers.edu>wrote:
> 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 - 10:00:02 PDT
