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..
Upgrade to a recent release of GROMACS, and check out
http://wiki.gromacs.org/index.php/Errors#LINCS.2FSETTLE.2FSHAKE_warnings
Mark
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