GROMACS version:2018
GROMACS modification:
After giving the command " gmx mdrun -deffnm MD"
I am getting the below error
“One or more water molecules can not be settled.
Check for bad contacts and/or reduce the timestep if appropriate.
Wrote pdb files with previous and current coordinates”
Is the system properly energy minimized?
How can I check that?
Have you run an energy minimization? Did it converge (not always necessary)? Were there any extremely large (difficult to say what’s extremely large) forces at the end of the energy minimization?