[gmx-users] more than one settle type?

[David van der Spoel]

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
> Sam
> 
> 
it's your topology. are you using two different water models? what do 
the settle lines look like?

-- 
David.
________________________________________________________________________
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
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++