[gmx-users] Using lennard jones and buckingham terms simultaneously

Gareth Tribello gareth.tribello at gmail.com
Tue Mar 23 15:55:58 CET 2010


I would like to use gromacs-4 to do a simulation of a small protein in water
and in the presence of calcium carbonate.  The potential I have for the
calcium carbonate uses Buckingham terms for the interaction between the
calcium and carbonate ions, while the protein obviously interacts through
Lennard Jones terms.  It is my understanding from the manual that it is not
possible to mix these two interaction types and so it is not possible to do
this simulation.  Also when I attempted to mix lennard jones and buckingham
terms in a topol.top file grompp complained.

Is there anyway around this problem?

Many thanks
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