[gmx-users] atom charge in new residue

Maximiliano Figueroa maxfigue at gmail.com
Mon Nov 1 00:06:00 CET 2004

Hi. I am created a new residue for OPLS, but I have a problem, I don't
have a charge for each atom. I believe that the charge must be
calculated with RESP, and with de basis HF/631 G**, but, is that
true?. If yes, somebody know a server that can calculate this partial
charge in each atom at a new resiue?


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