[gmx-users] Overall charge -0.0002
Bratin Kumar Das
177cy500.bratin at nitk.edu.in
Wed Jun 26 05:52:56 CEST 2019
In a amino acid water simulation the grompp is trowing one
NOTE 2 [file topol.top, line 27]:
System has non-zero total charge: -0.000200
Total charge should normally be an integer. See
for discussion on how close it should be to an integer.
WARNING 1 [file topol.top, line 27]:
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.
In this case..is it suitable to use -maxwarn option in grompp.
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