AMBER: RESP problem...

From: FyD <>
Date: Mon, 20 Sep 2004 21:59:04 +0200

Dear Amber users,

When I run the second RESP stage using RESP:
resp -O -i input2 -e espot -o output2 -p punch2 -q qout1 \
        -t qout2 -w qwts -s esout

I get the following error message in the ouput2 file:
 Non-linear optimization requested.
 qchnge = NaN
 chgopt: LU decomp gave almost-singular U

Such message is written in "resp.f" but I do not understand what it means...

Thanks, regards, Francois
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Received on Mon Sep 20 2004 - 21:53:01 PDT
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