AMBER Archive (2009)

Subject: [AMBER] resp charge

From: FyD (fyd_at_q4md-forcefieldtools.org)
Date: Wed May 20 2009 - 02:42:07 CDT

Dear rabedi72,

> I m using tutorial A1 for deriving charge.

Just be aware there are several "inconsistencies" in this tutorial...

> I optimized my structure using GAMESS-US. Now I m trying to
> calculate ESP using the esp.sh which is in the tutorial but the
> command doesnt work for my system as I dont have XL fortran. I m
> using linux with f77. Any suggestion or idea to modify this scripts
> for my usage. I m new in programming and I ll be appreciated any
> help. Thank you so much in advance.
>
> #!/bin/csh
> xlf /usr/local/apps/amber8/src/resp/readit.f
> grep "Atomic Center " $1 > a
> grep "ESP Fit" $1 > b
> grep "Fit " $1 > c
> ./a.out
> rm -f a b c a.out readit.o

I wonder if "esp.sh" is not to be used with Gaussian...

You might be interested in using the R.E.D. program and/or its R.E.D.
server version @ http://q4md-forcefieldtools.com/. Tutorials are also
available. R.E.D. automatically handles GAMESS-US, PC-GAMESS as well
as Gaussian.

regards, Francois

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