AMBER Archive (2009)

Subject: Re: [AMBER] COOH group troubling

From: Bill Ross (ross_at_cgl.ucsf.edu)
Date: Sun Dec 06 2009 - 13:07:44 CST

It would be great if you could quote text without having symbols like
'= A 0' (without spaces) appear. Here's the GMAX info I see:

STEP ATOM
100 O4/1454
150 H4/1456

> Atom correspond to either H(H4) or O(O5) of OH or O(O4) of C=3DO.

I'd check the charges and vdw of all the atoms involved.

Bill

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