[gmx-users] Buckingham potentials and LJ

Stefano Piana piana at power.curtin.edu.au
Fri Mar 19 09:47:00 CET 2004

Hallo Gromacs people!
I would like to know if it is possible in some way to run Gromacs with a 
topology that contains both Buckingham and LJ pairs. I have tried playing a 
bit with the topology, but beside the warnings, it looks like grompp simply 
ingnores the type of pairs that do not correspond to the default type.
Does anybody know an easy hack at the code or (better) at the topology file 
that makes this possible?

School of Applied Chemistry
Curtin University of Technology
GPO Box U1987
Perth 6845- Western Australia
tel. +61 8 9266 2687
piana at power.curtin.edu.au

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