AMBER: about resp

Date: Wed, 07 Dec 2005 13:12:48 +0100 (Hora (unknown charset) estándar romance)

Hello amber users,

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?

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.

Is it possible that Resp calculation only runs properly when we run a Resp
calculation with conformations whose weights are exactly the same?

Thanks in advance,

Xavi Pérez

PhD student
Chemistry Department
Universitat Autonoma de Barcelona
08193 Bellaterra (Barcelona), SPAIN

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Received on Wed Dec 07 2005 - 12:53:00 PST
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