[gmx-users] Charge groups for particle insertion

Tina Wang ttwang at princeton.edu
Sat Mar 10 00:05:16 CET 2012

I'm encountering a problem in implementing particle insertion of carbon
dioxide in a nanoparticle system. I'm using tabulated potentials, in which
I constructed two separate tables (one for nanoparticle-carbon potentials
and one for nanoparticle-oxygen potentials). The groomp command required
the carbon and oxygen to be in two different charge groups. However, the
submission of the test produced an error that read: "atoms in the molecule
to be inserted cannot belong to multiple charge groups. Put them in the
same charge group." I don't know how to overcome this contradiction. Any

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