[gmx-users] Problem in fianl step of MD

rituraj purohit riturajpurohit at gmail.com
Wed Jun 3 07:35:07 CEST 2009

Hi ..
I am using gromacs 4.0 for simulating a protein molecule. i am getting
following problem during md run    [md.mdp  dt =0.002 ; ps ! nsteps = 100000
; total 200.0 ps ]

t = 47.530 ps: Water molecule starting at atom 46763 can not be settled.
Check for bad contacts and/or reduce the timestep.

What should i have to do ? please help me..

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