Thank you so much Jason. I will try both. Thank you once again.
On Fri, May 23, 2014 at 2:16 PM, Jason Swails <jason.swails.gmail.com>wrote:
>
> On May 23, 2014, at 8:07 AM, Soumendranath Bhakat <
> bhakatsoumendranath.gmail.com> wrote:
>
> > Hi All;
> >
> > I want to calculate SASA over time for protein-ligand complex. I have
> > residues ranging from 1-560
> >
> > My cpptraj or ptraj inputs looks like that
> >
> > trajin md50.mdcrd
> >
> > surf R1 :1-560 out sasa.dat
> >
> >
> > Can anyone please confirm if these SASA script looks good?
>
> molsurf may be a better SASA estimator than LCPO (which is used by
> "surf"). I don't see any problems with your SASA command, but if you have
> doubts you should run the calculation and check that the resulting values
> make sense.
>
> HTH,
> Jason
>
> --
> Jason M. Swails
> BioMaPS,
> Rutgers University
> Postdoctoral Researcher
>
>
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--
Thanks & Regards;
Soumendranath Bhakat
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Received on Fri May 23 2014 - 06:00:04 PDT
