Re: [AMBER] distortion of the ligand during MD

From: Jason Swails <>
Date: Wed, 17 Oct 2012 11:35:52 -0400

On Oct 17, 2012, at 10:02 AM, "Mu Xia" <> wrote:

> Hi David,
> Thanks for your reply.
> As you know, quercetin has A, B and C ring. For example, if I want the three rings to be plane or the dihedral angle of CA-CB-CC-CD to be near 180 degree during the MD,
> how should I fix the parameters? Modify the .frcmod file or something else?

Modify the frcmod file.


Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
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Received on Wed Oct 17 2012 - 09:00:04 PDT
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