[gmx-users] Mdrun and minimum image convention

[Catarina A. Carvalheda dos Santos]

Hi there,

Is there any way to control the minimum distance with periodic images
during mdrun and exit the simulation automatically if this distance is
equal or lower than the user-defined cutoff? I know that this can be
monitored with g_mindist, but doing it automatically would avoid wasting
simulation time.

I was told that Amber and NAMD simulations crash when the minimum image
convention criteria is not met, but the same doesn't happen with GROMACS
runs which keep running without even a warning message (at least I can't
find any in my log files).

Am I missing something here?


Thank you for your time.

Regards,

-- 
Catarina A. Carvalheda

PhD Student
Computational Biophysics Group

Centre for Translational & Interdisciplinary Research
University of Dundee
DD1 5EH, Dundee, Scotland, UK