ARGYRIOS KARATRANTOS wrote:
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.
but does it compute LJ and Buckingham interactions? Check the energies...
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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David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
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