[gmx-users] water molecule cannot be settled during minimization!!!!
dallas.warren at monash.edu
Mon Nov 6 23:48:05 CET 2017
Visualise the system and check where the water is located and the atoms
On 6 Nov. 2017 4:18 pm, "Seera Suryanarayana" <palusoori at gmail.com> wrote:
Dear gromacs users
I am trying to simulate one protein with 180 residues. During energy
minimization I got the falling error.
step 26: Water molecule starting at atom 28787 can not be settled.
Check for bad contacts and/or reduce the timestep if appropriate.
I have reduced the em step size from 0.01 to 0.02 as I got this suggestion
from archives. I still have the same problem. I request you to give a
suggestion how to resolve it.
Thanks in advance
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