[gmx-users] atom charge in new residue

[Andrey V. Golovin]

Good question =)

HF/6-31** and RESP doesn't really best choice :
cite : "Overall, however, we have found these charge models (ESP and RESP)
to be quite useful for modeling biomolecular systems. The alternatives
usually involve either (1) models such as Mulliken charges which do not
necessarily reproduce the molecular electrostatic potential or (2) empirically
derived charges such as those fit to reproduce interaction energies and
distances (CHARMM) or liquid properties (OPLS)."
http://amber.scripps.edu/doc6/html/AMBER-sh-19.4.html

As I noticed RESP charges for DNA/RNA is about twice bigger than OPLS
one. But in case of pure DNA/RNA md with RESP charges are good. But for
complexes i still have no pure answer. Something about CHELPG charges
for OPLS was mentioned above. You can find it in mail-list
http://www.gromacs.org/pipermail/gmx-users/2003-September/006975.html
http://www.gromacs.org/pipermail/gmx-users/2002-November/003232.html



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

Maximiliano Figueroa> Thanks
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--
Best regards,
Andrey                          mailto:golovin at genebee.msu.su