Quoting Ignacio Faustino Plo <ignacio.faustino.irbbarcelona.org>:
> Thanks Francois. I forgot to attach the output file. In any case I
> will check the RED procedure and server facilities.
Yes, Ignacio, for sure there is something wrong ;-)
Why do you use "iqopt = 2" in the first RESP stage?
Usually, you read in charge in the second RESP stage; not in the first
stage...
See
http://q4md-forcefieldtools.org/RED/resp/
iqopt = 1 reset all initial charges to zero (default)
= 2 read in new initial charges from -q unit
regards, Francois
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Received on Tue Mar 29 2011 - 05:00:05 PDT
