VMD-L Mailing List
From: Karol Kaszuba (karol.kaszuba_at_uwm.edu.pl)
Date: Mon May 28 2007 - 10:57:05 CDT
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I have some questions about paratool plugin and ligand parametrization:
1) There is an option which is named "Determine RESP charges".
Does it an equivalent of RESP procedure in AMBER - I mean automated charge fitting based on ESP?
2) I would like to optimize a geometry of my molecule and calculate ESP in GAMESS?
As far as I know actually paratool plugin can read only GAUSSSIAN log file?
Does anyone know a tool which can convert a GAMESS output log (at least ESP calculation output) to GAUSSIAN log - maybe BABEL?
3) I am able to derive all parameters for my ligand based on topology file - point charges too.
So my questions are:
a) Do I have to calculate charges de novo (based on ESP) ?
b) Can I use these "topology" charges for docking studies ?
Thank you in advance,
Regards,
Karol
- Next message: Cesar Luis Avila: "Re: selecting complete residues within perticular distance."
- Previous message: Philippe Roche: "Problem with bondsrecalc"
- Next in thread: John Stone: "Re: ligand parametrization"
- Reply: John Stone: "Re: ligand parametrization"
- Reply: Jan Saam: "Re: ligand parametrization"
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