AMBER Archive (2007)

Subject: Re: AMBER: rigid epoxide substrate

From: David A. Case (case_at_scripps.edu)
Date: Fri Apr 20 2007 - 10:30:42 CDT

On Fri, Apr 20, 2007, Dr M. Blomberg wrote:

> My substate contains an epoxide ring and I wonder how to treat the dihedral
> force constants for the rigid part of the molecule. Using gaff strange
> dihedral angles appears in the frcmod file, what should I do with these?

You will need to provide more information about why you think the gaff
results are "strange". What happens if you just use the values it recommends?

....dac

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