oguz gurbulak wrote:
Dear All,
I want to use the partial charges that were generated with Gaussian 3
for my molecules. How can I adopt the charges into the Gromacs ? Could
you give me some information about this procedure ?
Atomic charges are specified in the "charge" column of the topology. If you
have charges you want to use, write them in the .top/.itp yourself.
-Justin
Sincerely,
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--
========================================
Justin A. Lemkul
Graduate Research Assistant
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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