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

Justin A. Lemkul jalemkul at vt.edu
Tue Jun 16 05:04:42 CEST 2009

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.


> Thanks..
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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