[gmx-users] more than one settle type?
David van der Spoel
spoel at xray.bmc.uu.se
Sun Aug 27 12:36:42 CEST 2006
Samantha Kaye wrote:
> Dear gmx-users,
> I am trying to set up a restrained run of my protein and water simulation on gmx3.3
> I ran the enmin stage on the same machine using the same version of gromacs.
> The restrained run keeps crashing with this error:
> Fatal error:
> More than one settle type (2831 and 2832)
> I have run gmxdump on the tpr file and there are two SETTLE lines in there.
> Can anyone help me? How is this being introduced? It's not the first time I have used this mdp file, although it is the first time on version 3.3.
> Thanks in advance
it's your topology. are you using two different water models? what do
the settle lines look like?
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://folding.bmc.uu.se
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