Thanks for the reply.
I will try according to your suggestion.
On Fri, Jul 27, 2018 at 5:55 PM, David A Case <david.case.rutgers.edu>
wrote:
> On Sat, Jul 21, 2018, Leena Aggarwal wrote:
> >
> > I was able to find the partial molar volume of a real protein through
> > rism3d.snglpnt in AMBER.
> > Can anyone suggest how we can find the partial molar volume of
> hypothetical
> > protein molecule without atomic charges?? I mean how to switch off the
> > electrostatic interaction term?
>
> Why not the "straightforward" method of just setting all the protein
> charges to zero, and re-running rism3d.snglpnt? This is what we do for
> energies (in trying to get a partioning of solvation free energies into
> polar and non-polar parts.) You might learn something about partial
> molar volumes in the same way.
>
> ....dac
>
>
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Received on Fri Jul 27 2018 - 07:30:03 PDT
