You cannot overcome it, unless you rewrite the code. IIRC, the TPI(C) code only accepts molecules for insertion in the same charge group, as it is stated in the error.
Best, João On Fri, Mar 9, 2012 at 11:05 PM, Tina Wang <[email protected]> wrote: > 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 > ideas? > > Thanks! > > -- > gmx-users mailing list [email protected] > http://lists.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > Please don't post (un)subscribe requests to the list. Use the > www interface or send it to [email protected]. > Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > -- João M. Damas PhD Student Protein Modelling Group ITQB-UNL, Oeiras, Portugal Tel:+351-214469613
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