[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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