[gmx-users] Volume of active site

[Raj D]

Thanks Dr Erik , I will try your suggestion.
Regards,
Raja
On Jun 1, 2015 8:42 PM, "Erik Marklund" <erik.marklund at chem.ox.ac.uk> wrote:

> Dear Raja,
>
> Depending on how you define that volume, you may achieve what you want
> through clever use of g_sas -tv (gmx sas nowadays).
>
> Kind regards,
> Erik
>
> > On 1 Jun 2015, at 15:19, Raj D <gromacs.for.f at gmail.com> wrote:
> >
> > Dear user,
> > I have completed a set of MD simulations of mutants and wild type of a
> > protein complexed with its substrate in its active site , I have inferred
> > that the active sites of all mutant enzymes have gone enlarged relative
> to
> > wild type which is  consistent with our kinetic study of the mutants, the
> > Km values are so high for all mutant enzymes and I would like quantify
> the
> > volume of the active site comprising a set of 17 active site residues
> ..Is
> > there any direct or indirect tool in gromacs to compute the volume like
> > that ? Or any free tools available .
> > Regards,
> > Raja
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