net charge becomes unneutral after partial tempering #3
Description
It seems like the atom charge will be changed after using bash partial_tempering.sh command, eg. bash gennewtop.sh 0.662 1.045 processed.top topol7.top,
the output tolopology file has a non-zero net charge when i am trying to prepare *.tpr file
NOTE 2 [file topol7.top, line 15104]:
System has non-zero total charge: 2.609066
Total charge should normally be an integer. See
http://www.gromacs.org/Documentation/Floating_Point_Arithmetic
for discussion on how close it should be to an integer.
this issue also appears in REST2 using plumed partial_tempering