[gmx-users] Non-zero total charge and Floating Point Arithmetic

Мижээ Батсайхан b.mijiddorj at gmail.com
Tue Feb 14 09:37:30 CET 2017

Dear gmx users,

I got following note. Please advice me? I checked all topologies in my
system, but I could not find floating point.

NOTE 1 [file topol.top, line 36]:
  System has non-zero total charge: -14.999997
  Total charge should normally be an integer. See
  for discussion on how close it should be to an integer.


More information about the gromacs.org_gmx-users mailing list