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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Received on Thu May 04 2006 - 17:10:37 PDT
