[gmx-users] WARNING 1 [file topol.top, line 60334] - How to manage? -maxwarn 1 or any other solution

Adarsh V. K. adarsh_p130085bt at nitc.ac.in
Thu Apr 16 16:27:17 CEST 2020


Dear all,

While performing a protein ligand simulation, I received the following
'WARNING' message. How to manage this issue? just with ' -maxwarn 1 ' or
any other method?

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gmx grompp -f nvt.mdp -c em.gro -r em.gro -p topol.top -n index.ndx -o
nvt.tpr

WARNING 1 [file topol.top, line 60334]:
  You are using Ewald electrostatics in a system with net charge. This can
  lead to severe artifacts, such as ions moving into regions with low
  dielectric, due to the uniform background charge. We suggest to
  neutralize your system with counter ions, possibly in combination with a
  physiological salt concentration.
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