Dear shome sankar bhunia,
> I want to generate RESP charge for a ligand prior to MD simulation. I have
> generated a gamess *.dat file for the purpose but how to extract the RESP
> charge from the file?
You can use the R.E.D. III.x tools on your machine to handle GAMESS
outputs (.dat) for RESP charge derivation & force field library
building.
You can also use R.E.D. Server/R.E.D. IV with GAMESS/Firefly or
Gaussian to derive RESP charges.
See
http://q4md-forcefieldtools.org
regards, Francois
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Received on Fri Sep 23 2011 - 05:30:04 PDT
