[gmx-users] implementation of charges from QM

B. Nick ANick at t-online.de
Thu Jun 5 13:45:01 CEST 2003

Dear all,

I have to do MD with a small organic molecule
showing some unusual atom groups. To have "good" 
charges for the specific atoms I got values
from QM that I now want to implement into the
OPLS-AA force field. I wonder that the new, QM 
derived charges are about twice as large as the
charges of similar atom groups of the OPLS-AA 
force field. Is there a specific procedure to 
implement QM results to force fields, so that 
the new electrostatic fit with the rest of the 

Thanks for any suggestions,

Dr. Birgitta Nick
DWI an der RWTH Aachen,
Veltmanplatz 8,
52062 Aachen, Germany

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