xiao shijun wrote:
Hi everyone,
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 file.
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. Thanks!!
Usually you would not define a nonbonded interaction for atoms that are
so close together, since their interaction should be able to be modelled
adequately with the C-O bond and O-C-O angle (and perhaps with CHARMM,
an interaction harmonic the O-O distance as a Urey-Bradley term).
Mark
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