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.. Rituraj
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