Re:AMBER: about resp

From: Kateryna Miroshnychenko <>
Date: Wed, 7 Dec 2005 15:50:07 +0200

Dear Xavi,

> I would like to to run a Resp calculation with multiple conformations whose
> relative weights are different (one of them is 40 %, and the other one is 60
> %). What's the number I should add in the 3rd "line" of the two input files
> (wtmol) to run this Resp calculation properly?
I suppose they should be 0.8 and 1.2 for 40 and 60% correspondingly.

> It seems that there are some error in the code if the weights differ from 1
> 0. Then the residual sum can become negative, giving NAN (I suppose this
> acronym means Non Available Number) for the stddev and rrms. I do not know
> if the results are correct.
I tried these weights with two conformations of my molecule and all
was OK

Hope this helps,

 Kateryna Miroshnychenko
post-graduate student
Department of Biological Physics,
Institute of Radiophysics and Electronics,
National Academy of Sciences of Ukraine,
Kharkiv, Ukraine

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Received on Wed Dec 07 2005 - 14:53:00 PST
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