Thank u very much jason
On Thu, Sep 18, 2014 at 10:27 PM, Jason Swails <jason.swails.gmail.com>
wrote:
> On Thu, Sep 18, 2014 at 9:43 PM, Arun Srikanth <askforarun.gmail.com>
> wrote:
>
> > Hello jason can you please have a look at the files which I sent and also
> > suggest any other method for the question which I raised in the previous
> > post
> >
>
> It actually only ever printed duplicate bond types, so the angles and
> dihedrals should all be unique (note that there may be multiterm dihedrals
> so that the same 4 atoms are defined multiple times, but each is a separate
> term in the Fourier expansion for that torsion). I've found the problem
> and fixed it. I should hopefully be able to post an update for this in a
> couple days.
>
> If, as your recent emails suggest, your need for this is too urgent to wait
> for that, you can access the current development version of ParmEd on
> Github (http://github.com/swails/ParmEd) -- note the release versions
> posted there do not have the fix, only the latest git version does.
>
> Thanks for the report,
> Jason
>
> --
> Jason M. Swails
> BioMaPS,
> Rutgers University
> Postdoctoral Researcher
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Received on Thu Sep 18 2014 - 21:00:02 PDT
