AMBER Archive (2006)

Subject: Re: AMBER: resp

From: FyD (fyd_at_u-picardie.fr)
Date: Sun Sep 10 2006 - 02:46:11 CDT

Quoting Fenghui Fan <fenghui_fan_at_yahoo.com>:

> For resp, which output file is the on the net charge?

If you use resp as follows:
resp -O -i input1 -e espot -o output1 -p punch1 -q qout -t qout1 -w
qwts -s esout
resp -O -i input2 -e espot -o output2 -p punch2 -q qout1 -t qout2 -w
qwts -s esout

The charges are in output1/punch1 for the 1st RESP stage & in
output2/punch2 for the 2nd/final resp stage.

For running RESP, manually, see for instance:
http://www.u-picardie.fr/labo/lbpd/RED/FAQ-I.htm#27

regards, Francois

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