Firefly and PC GAMESS-related discussion club


 
Learn how to ask questions correctly  
 
 
We are NATO-free zone
 



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

Thomas Patko
tpatko@gmail.com


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


[ Previous ] [ Next ] [ Index ]           Wed Feb 12 '14 11:56pm
[ Reply ] [ Edit ] [ Delete ]           This message read 522 times