[gmx-users] who can help me with the force-field?
xshijun at gmail.com
Sun Sep 20 20:47:16 CEST 2009
Recently, I met a problem on the force-field. I am doing something on
the calcium carbonate, and want to simulation it with gromacs.
The shell model for oxygen has been emploied in my system. When I considered
the non-boned potential associated with interactions between atoms
in the same CO3 group, I only need to take O-O buckingham interaction into
account, but any electric interaction. How could I realize that in my .top
First, I tried to use [pairs] to eliminate electric interaction, but I
can't add the buckingham interaction of O-O because there is no buckingham
options for LJC14. I want to know if anyone of you have such the experience.
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