AMBER Archive (2006)

Subject: Re: AMBER: Charges of enantiomers for Amber8

From: FyD (fyd_at_u-picardie.fr)
Date: Wed Jan 25 2006 - 05:41:47 CST

Quoting lily ferreira <lily_1_mart_at_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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