[gmx-users] B3LYP/6-31++G** GAMESS derived charges to replace PRODRG assigned ones

[Justin A. Lemkul]

naimah haron naimah wrote:
> Dear all...
> 
> Can I replace the charges that I get from B3LYP/6-31++G** GAMESS derived 
> with the original PRODRG charges? Is this the right way to proceed ?
> 

Quantum calculations are not necessary for Gromos parameterization.  Refer to 
the primary literature for your parameter set of interest.

-Justin

> Thanks..
> 
> IMA
> 
> 
> ------------------------------------------------------------------------
> 
> _______________________________________________
> gmx-users mailing list    gmx-users at gromacs.org
> http://lists.gromacs.org/mailman/listinfo/gmx-users
> Please search the archive at http://www.gromacs.org/search before posting!
> Please don't post (un)subscribe requests to the list. Use the 
> www interface or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php

-- 
========================================

Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

========================================