[gmx-users] Water molecule starting at atom 5113 can not be settled.
ali.alizadehmojarad at gmail.com
Tue Nov 6 20:10:54 CET 2012
>What did you do to fix the problem?
> it converged, in next step i got em.gro as a input file and perform
> another EM with emtol=900
> It converged , and i continued to emtol=100
> Did it work the second time?
Yes, But i got a lot of errors in my md run,
in your opinion, how can i solve this error?
I reduced my dt,
My system is biphasic(water and methane and propane and methane in 300
bar and 240 k, ff is gromos45a3)
> Is my method true? I do not know my energy profile(i got by this
> method) is correct,
> 2- Does this parameter affect on my md production? (when i use
> emtol=1000 or emtol=100)
> The tolerance setting the desired value of Fmax. If the EM
algorithm reaches a
>force below the tolerance, it finishes. Without knowing what
your system is or
> what you intend to do, it's impossible to state what
level of emtol is sufficient.
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