[gmx-users] charge distribution

Justin A. Lemkul jalemkul at vt.edu
Thu Nov 13 01:44:49 CET 2008

Hongyan Xiao wrote:
> Hi, gmx-usrs,
> I want to ask for a problem on the charge distribution. I simulate the 
> sodium dodecylbenzenesulfonate and its homologues in solution using the 
> gromos96 force field. I can not find the similar atom type as replace 
> in the gromos96 force field . How do I define every atomic charge? I 
> have the mulliken charge distribution and ESP charge from the quantum 
> calculation. Should I employ them? Can you give me some advice? Thanks a 
> lot!

Which atom types are unknown?

Parameterization of the Gromos96 force fields relies more heavily on fitting 
parameters to experimental observables.  Starting with QM charges isn't a bad 
idea, but do read the papers pertaining to the parameterization of the Gromos96 
parameter sets.  Free energy calculations and comparison to thermodynamic 
constants are necessary.


> H. Y. Xiao
> ------------------------------------------------------------------------
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Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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