AMBER Archive (2006)

Subject: Re: AMBER: Question bonds and angles in frcmod and lib files

From: David A. Case (case_at_scripps.edu)
Date: Wed May 03 2006 - 10:23:12 CDT

On Wed, May 03, 2006, Jennie Thomas wrote:
>
> I'm trying to more completely understand the information contained in
> frcmod and lib files. I would like to change from using an angle to
> constrain the geometry of my molecule to using an artificial bond with a
> given force constant. I understand how to add a bond to both the lib
> file and to the frcmod file. However, I don't understand how to delete
> an angle from these files.

Generally, you effectively delete the angle term by (re-)defining that angle
potential with a force constant of zero.

...hope this helps...dac

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