Re: [AMBER] RESP: optimized charges not reasonable

From: FyD <>
Date: Tue, 29 Mar 2011 13:54:03 +0200

Quoting Ignacio Faustino Plo <>:

> Thanks Francois. I forgot to attach the output file. In any case I
> will check the RED procedure and server facilities.

Yes, Ignacio, for sure there is something wrong ;-)

Why do you use "iqopt = 2" in the first RESP stage?
Usually, you read in charge in the second RESP stage; not in the first

iqopt = 1 reset all initial charges to zero (default)
          = 2 read in new initial charges from -q unit

regards, Francois

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Received on Tue Mar 29 2011 - 05:00:05 PDT
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