[gmx-users] How are the charges of the gromos96 forcefiel calculated ?

Tanos Franca tanos at ime.eb.br
Fri Nov 30 03:06:13 CET 2012

     Dear users,
     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 
OPLSaa ?
     Thanks for helping.
     Tanos C. C. Franca.

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