Ceilidh ... Re^2: Which is the better algorithm for calculate partial charges?

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Re^2: Which is the better algorithm for calculate partial charges?

I would recommend to have a look at the RESP ESP charge Derive (R.E.D.) project to address many of the issues raised regarding derivation of charges from electrostatic potentials and the various sensitivities to conformation, orientation and so forth (see link below):

http://q4md-forcefieldtools.org/RED/

The Firefly package is explicitly supported for use with R.E.D. as well as GAMESS-US and Gaussian on Linux, Mac & Windows platforms.

Hope that helps.

Cheers,

Thomas

Wed Feb 12 '14 11:56pm

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