[gmx-users] water molecule cannot be settled during minimization!!!!

Dallas Warren 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
surrounding it.

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.

Fatal 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
Graduate student
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