[gmx-users] Fw: calculation charges copmatible with GROMOS

[Justin A. Lemkul]

Su Nh wrote:
> 
> 
> 
> Dear all
>  
> I used PRODRG to build the topology file of a ligand (GROMOS force 
> field). Now I want to calculate the partial charges with Gaussian, but I 
> do not know which basis set and method I have to use to be compatible 
> with GROMOS. Could you please help me?
>  

http://pubs.acs.org/doi/abs/10.1021/ci100335w

QM calculations are a starting point, not an end point, for Gromos 
parameterization.  The values you obtain will likely require empirical 
modification in accordance with the Gromos parameterization strategy.

-Justin

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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
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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