[gmx-users] minimization problem (Martini simulation)

politr at fh.huji.ac.il politr at fh.huji.ac.il
Mon Jun 27 17:33:18 CEST 2011


Dear Gromacs users and developers,
I forgot to note that I'm talking about a Martini simulation.
I'm trying to set up simulation. I have a big simulation of something  
like half million CG 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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