[gmx-users] equilibration

Tsjerk Wassenaar tsjerkw at gmail.com
Mon Mar 17 11:26:54 CET 2008

Hi Lal,

Well, if you set the number of steps to 0, it should get you rid of any errors.
But for the rest, the LINCS errors don't have to do with the length of
the simulation but with what's in there.You can try and decrease the
time step as is suggested by the program. But the LINCS error is
likely indicative of something being wrong in your simulation setup
Have a look at


Also, please get your mind straight on running MD simulations. Trying
to reduce the number of steps to avoid an error is not very scholarly.



On Mon, Mar 17, 2008 at 11:20 AM, s lal badshah
<shahbiochemist at yahoo.com> wrote:
> Dear gromacs experts,
> I have decrease the timesteps from 50,000 to 10,000 but still the error of
> LINCS comes.where should I do correction?
> regards,
> Lal badshah/
> M.Phil Scholar
> NCE in Physical Chemistry,
> University of Peshawar.
> NWFP,Pakistan.
> Cell # 03349060632.
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Tsjerk A. Wassenaar, Ph.D.
Junior UD (post-doc)
Biomolecular NMR, Bijvoet Center
Utrecht University
Padualaan 8
3584 CH Utrecht
The Netherlands
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