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 - 19:30:03 PDT
