[gmx-users] Mdrun problems
fsaadedi at staffmail.ed.ac.uk
Thu Jun 2 14:20:44 CEST 2005
Topology and input structure are fine.
Any other ideas?
Quoting Anton Feenstra <feenstra at few.vu.nl>:
> Farid Sa'Adedin wrote:
> > Dear GROMACS users,
> > I have encountered a problem when I try to energy minimise a bilayer that I
> > created. When I ran it on grompp no errors were detected. But when I did
> > mdrun -v
> > The simulation starts to run but then after a few steps it brings this
> > message:
> > Stepwise too small (6.10352e-07nm) Converged to the machine precision, but
> > to the requested position (1000)
> > Steepest descent did not converge in 15 steps
> > Potential Energy = nan
> > Maximum Force 1.28603e+7
> > I have tried changing various options on the mdp file but to no avail.
> > If anyone knows what I can do to rectify the situation it would be most
> > appreciated.
> Check your input structure, there are defenitely things wrong there, or
> it could be your topology.
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