When GROMACS takes care of the optimization this doesn't happen. Jose R Tusell
On Tue, Nov 22, 2011 at 12:35 AM, Gerrit Groenhof <[email protected]> wrote: > On 11/22/2011 04:02 AM, [email protected] wrote: >> >> [email protected] >> >> To subscribe or unsubscribe via the World Wide Web, visit > > 2. Re: GROMACS/ORCA QMMM (Jose Tusell) > > Does anyone know what is going on with the coordinates of the QM > region? Why are they not converted to the correct units? Could > anyone point me to the error? > > I have not experienced this myself. The only thing I can think of is that > ORCA returns the atom coordinates in nm? > Does this happen also when you let Gromacs take care of the optimization? > > Gerrit > > > > -- > 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 > -- 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
