Re: [AMBER] esp and resp with pcgamess

From: FyD <fyd.q4md-forcefieldtools.org>
Date: Fri, 07 May 2010 18:30:55 +0200

Dear Peker Milas,

> I am currently trying to calculate resp charges for an optimized
> molecule. Although there are valuable explanations on this subject in
> AmberTools manual (espgen,repsgen,and related parts), unfortunately i
> could not find even a single comment about the usage of gamess or
> pcgamess(firefly) output files for resp calculation. I should say i
> used RED3-Tools first but i want to constraint some of the charges on
> specific atoms and this doesn't look like possible with RED3-Tools.

With the R.E.D. Tools:

- If you use the "INTRA-MCC" keyword in a P2N file you can constraint
the charge values for the specified atoms within a molecule.

- If you use the "INTER-MCC" keyword in a P2N file you can constraint
the charge values for the specified atoms between two molecules.

You can find many examples of such approaches in R.E.DD.B.
Among many others:
http://q4md-forcefieldtools.org/REDDB/projects/F-1/
=> use of constraints within a molecule; with the corresponding RESP input:
http://q4md-forcefieldtools.org/REDDB/projects/F-1/input1.in
  &
http://q4md-forcefieldtools.org/REDDB/projects/F-7/
=> use of constraints between two molecules; with the corresponding
RESP input:
http://q4md-forcefieldtools.org/REDDB/projects/F-7/input1.in

You will find examples in Tutorials as well:
Among many others:
http://q4md-forcefieldtools.org/Tutorial/Tutorial-3.php#15
=> use of constraints within a molecule; with the corresponding P2N input:
http://q4md-forcefieldtools.org/Tutorial/P2N/Central-frag-Pept/Mol_red1.p2n
  &
http://q4md-forcefieldtools.org/Tutorial/Tutorial-3.php#16
=> use of constraints between two molecules; with the corresponding
P2N inputs:
http://q4md-forcefieldtools.org/Tutorial/P2N/Nterm-frag-Pept/Mol_red1.p2n
http://q4md-forcefieldtools.org/Tutorial/P2N/Nterm-frag-Pept/Mol_red2.p2n

Then, you can find even more complex projects using BOTH "INTRA-MCC" &
"INTER-MCC" keywords:
http://q4md-forcefieldtools.org/REDDB/projects/F-84/
http://q4md-forcefieldtools.org/REDDB/projects/F-85/

I hope this helps,

regards, Francois



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Received on Fri May 07 2010 - 10:00:03 PDT
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