Dear Gromacs users and developers,
I'm trying to set up simulation. I have a big simulation of something
like half million atoms. The problem is that I have a minimization
problem. I'm getting the following error:
Converged to machine precision,
but not to the requested precision Fmax < 10
I tried to use a bigger emtol(emtol=20) and it still didn't
converge.However I still run the MD with dt = 0.03 and nstxout = 1.
after something like 100 steps the system blow up.
I will appreciate any help with this issue.
Many thanks in advance.
P.S May it help if I minimize a smaller system and replicate it after
that. How exactly can I do replication?
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