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
--
========================================
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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