[gmx-users] How are the charges of the gromos96 forcefiel calculated ?
tanos at ime.eb.br
Fri Nov 30 03:06:13 CET 2012
I'm trying to find out how the atoms charges in the GROMOS96 force
field were calculated but I've not been able to find out in the manual
or in the paper I saw so far. I know that the force fields for MM have
the atoms charges calculated by ab initio mathods but I wonder with
method was used to GROMOS96. Was it B3LYP 6-31G* in the same way as for
Thanks for helping.
Tanos C. C. Franca.
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