[gmx-users] Problem in fianl step of MD
Mark.Abraham at anu.edu.au
Wed Jun 3 07:47:01 CEST 2009
rituraj purohit wrote:
> 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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