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