Hi Jason,
The manual state that "contact" command calculates the contacts between all
the atoms of the <mask>. I wanted to know whether the same can be done
between two masks. Like if I want to calculate the contacts made by atoms
in :1-10 only with the atoms belonging to :11-20. If I give :1-20 (as only
one mask can be specified) as mask, the contact command calculates contacts
between an atom of residue 1 with that of residue 2 and so on, which I
don't want.
On Wed, Aug 20, 2014 at 6:04 PM, Jason Swails <jason.swails.gmail.com>
wrote:
> On Wed, Aug 20, 2014 at 8:22 AM, Sourav Purohit <sour000.gmail.com> wrote:
>
> > Hi all.
> > Is there some way to calculate contacts between atoms of two different
> > masks using ptraj?
> >
>
> Look at the "nativecontacts" and "contacts" commands in cpptraj. They are
> described in the cpptraj chapter of the AmberTools 14 manual.
>
> HTH,
> Jason
>
> --
> Jason M. Swails
> BioMaPS,
> Rutgers University
> Postdoctoral Researcher
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Received on Wed Aug 20 2014 - 06:30:03 PDT
