Quoting lily ferreira <lily_1_mart.yahoo.fr>:
> After that I used resp with all my molecules to calculate the RESP
> charges. At
> the end of the calculation, I saw that the results of RESP did not gave
> the
> mean values for 10 conformations, but charges for each conformation. My
> questions are:
>
> 1. If I use 10 conformations for charges determinantion, after using RESP
> for
> the 10 conformations, do I have to take the mean value of the 10
> molecules or
> is there a specific command in resp that allows it to do that directly?
I forgot: You could see the projects "W-26" up to "W-31" in R.E.DD.B. for this
problem... See
http://www.u-picardie.fr/labo/lbpd/REDDB/
regards, F.
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Received on Thu Jan 26 2006 - 06:10:06 PST
