Re: [AMBER] Partial Charges for Atom Types

From: David A Case <>
Date: Wed, 9 Mar 2011 11:44:52 -0500

On Wed, Mar 09, 2011, Naveen Samala wrote:
> Can you please help me where I can find partial charges for atom types in
> force field parameter files?

Partial charges do not depend on atom types; that is, atoms with the same atom
type will have different partial charges. The charges are in the "prep" or
"lib" files, in $AMBERHOME/dat/leap/prep or $AMBERHOME/dat/leap/lib.


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Received on Wed Mar 09 2011 - 09:00:07 PST
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