GROMACS version:
GROMACS modification: Yes/No
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to solve this error:
One or more water molecules can not be settled.
Check for bad contacts and/or reduce the timestep if appropriate.
is it possible to reduce the emstep to 0.001 and then use emstep 0.01? does it make sense?
what is your mdp settings? how you built the system? what you are simulating? may be there is overlap in the structure or bad initial structure. You can try reducing the time step; but not guranteed it works.
Hello, thank you for reply . i used a webserver to build the molecule. I will check the structure. but do you think does it make sense to repeat the minimization with two different emstep?
You can, but that may not solve your issue.
thank you for you reply.