[gmx-users] EM and an error: Water molecule starting at atom 5113 can not be settled.
ali.alizadehmojarad at gmail.com
Tue Nov 6 19:37:26 CET 2012
Dear All users
1- I got an error when i wanted to perform EM, my emtol = 100 but it
did not converge
Water molecule starting at atom 5113 can not be settled.
Check for bad contacts and/or reduce the timestep if appropriate.
I saw the pdb files and understood what did the happen,
For solving this error, so i want to perform EM with emtol=1000
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
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)
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