[gmx-users] charge from propene?

Justin A. Lemkul jalemkul at vt.edu
Thu Jul 16 13:17:27 CEST 2009

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:



> Thank you for your efforts.
> Saskia Frenzel


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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