[gmx-users] Fwd: compination rule
axk47 at psu.edu
Thu Jul 13 19:05:08 CEST 2006
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.
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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