[gmx-users] using Gaussian with Gromacs

Justin A. Lemkul jalemkul at vt.edu
Sun Mar 29 13:15:32 CEST 2009

oguz gurbulak wrote:
> Dear All,
> I want to use the partial charges that were generated with Gaussian 3 
> for my molecules. How can I adopt the charges into the Gromacs ? Could 
> you give me some information about this procedure ?

Atomic charges are specified in the "charge" column of the topology.  If you 
have charges you want to use, write them in the .top/.itp yourself.


> Sincerely,
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Justin A. Lemkul
Graduate Research Assistant
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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