[gmx-users] using Gaussian with Gromacs

[Justin A. Lemkul]

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.

-Justin

> Sincerely,
>  
> 
> 
> 
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-- 
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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
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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