Re: [AMBER] Two questions about Net charge and write frcmod in

From: Jason Swails <>
Date: Thu, 18 Sep 2014 22:27:04 -0400

On Thu, Sep 18, 2014 at 9:43 PM, Arun Srikanth <> 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 ( -- note the release versions
posted there do not have the fix, only the latest git version does.

​Thanks for the report,

Jason M. Swails
Rutgers University
Postdoctoral Researcher
AMBER mailing list
Received on Thu Sep 18 2014 - 19:30:03 PDT
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