Re: AMBER: Gaussian in RED

From: FyD <>
Date: Sat, 14 Aug 2004 07:16:30 +0200

> I have two questions about RED:
> 1. How amine hydrogen should be named? Amber names are H21 and H22 for
> instance...shall I keep this names ar do I have to do the same as for
> methyls?

They should be equivalenced in the first RESP stage. So they should have the
same name without a "T". Please the FAQ there is an example for methylamine

> 2. The gaussian optimization with a RG residue with a methyl instead of
> sugar takes ages when using Opt=Tight and SCF (Conver = 8). Does one
> really need these tight convergence criteria?

If you want to derive reproducible RESP charges, the answer is YES otherwise NO.
Please read the manual in the section related to the QM input generated all is

Regards, Francois

F.-Y. Dupradeau
Faculte de Pharmacie, UPJV, Amiens, France
The Scripps Research Institute, San Diego, USA
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Received on Mon Aug 16 2004 - 09:53:01 PDT
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