[gmx-users] charge from propene?

[Justin A. Lemkul]

Saskia Frenzel wrote:
> Dear all,
> 
> I have a problem with a propene molecule:
> does anybody know what the best charge for the propene atoms is?

That depends entirely upon the force field you are trying to use.  See, for example:

http://oldwiki.gromacs.org/index.php/Parameterization

-Justin

> 
> Thank you for your efforts.
> 
> Saskia Frenzel

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

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