Re: AMBER: Duplicate entries with different parameters in gaff.dat from AmberTools 1.2 (resend)

From: David A. Case <>
Date: Thu, 20 Nov 2008 08:36:48 -0500

On Thu, Nov 20, 2008, Alan wrote:

> Hello, I have some doubts here.
> So I compared gaff.dat (pre-patch) with new gaff.dat and found some unusual
> diffs:
> c1-ng 465.7 1.353 SOURCE3 3 0.0025 0.0027
> is not in new gaff.dat. But I guess I can understand it since there's no
> atom type 'ng' in neither old or new gaff.dat. Or 'ng' is missing too?
> The same for:
> c1-ng-ng 51.9 179.97 HF/6-31G*

??? There is no atom type "ng" in gaff, and I don't see any entries in
gaff.dat that refer to "ng". Could it be that you are looking at an earlier
version of gaff.dat? Bugfix.5 should have removed entries related to "ng".


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Received on Fri Dec 05 2008 - 16:09:00 PST
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