Re: AMBER: resp

From: FyD <>
Date: Sun, 10 Sep 2006 09:46:11 +0200

Quoting Fenghui Fan <>:

> 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:

regards, Francois

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Received on Wed Sep 13 2006 - 06:07:02 PDT
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