AMBER Archive (2004)

Subject: AMBER: RESP problem...

From: FyD (fyd_at_u-picardie.fr)
Date: Mon Sep 20 2004 - 14:59:04 CDT

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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