[gmx-users] Fwd: compination rule

ARGYRIOS KARATRANTOS axk47 at psu.edu
Thu Jul 13 19:05:08 CEST 2006


Hi, 
The warning message that i get is during grompp :   
"Trying to add BuckingHam while the default nonbond type is LJ (SR)"

eventhough i get this warning message, the grompp works fine, and the mdrun too.

Hi all, 

is it possible in the topology file to have (compination rule=1) and have under
the [nonbond_params] both LJ potentials and Buckingham potentials. please let
me know. i am doing that but i get some warnings after "grompp" procedure.

thanks in advance



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