[gmx-users] mdrun

leila karami karami.leila1 at gmail.com
Sat Nov 14 14:21:56 CET 2009


I did command (mdrun -s -o -c -e -g) but following error was came up where
as my dt is 0.001 ps in mdp file:

t = 0.005 ps: Water molecule starting at atom 20937 can not be settled.
Check for bad contacts and/or reduce the timestep.
Wrote pdb files with previous and current coordinates.

I reduced time step but same error was came up again.I enlarged box size but
same error was came up again.

please guide me.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20091114/a12f2d19/attachment.html>

More information about the gromacs.org_gmx-users mailing list