Re: [AMBER] RESP fitting

From: David A Case <>
Date: Wed, 19 Aug 2015 11:03:07 -0400

On Wed, Aug 19, 2015, Mahmood Jasim wrote:
> I have problems with RESP fitting. I am using GAMESS to generate the
> electrostatic grid for my ligand and I am using the "Run.resp" script
> (attached) to generate the input files for RESP ( and
> attached). I then run RESP using:
> resp -i -o resp.out -e

>From looking at the code, I'm pretty sure that the resp program distributed
with AmberTools only works with Gaussian output.

Many people find the R.E.D. server to be very helpful in computing RESP
charges. My understanding is that is works with GAMESS-US, but I've not done
that myself.

....good luck....dac

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Received on Wed Aug 19 2015 - 08:30:03 PDT
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