[gmx-users] Charge groups for particle insertion

João M. Damas jmdamas at itqb.unl.pt
Sat Mar 10 00:36:14 CET 2012

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.


On Fri, Mar 9, 2012 at 11:05 PM, Tina Wang <ttwang at princeton.edu> 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    gmx-users at gromacs.org
> 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 gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/Support/Mailing_Lists

João M. Damas
PhD Student
Protein Modelling Group
ITQB-UNL, Oeiras, Portugal
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20120309/7db0e836/attachment.html>

More information about the gromacs.org_gmx-users mailing list