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 - 05:30:03 PDT
