System has non-zero total charge: -1.000000

User discussions
, , , ,
1

GROMACS version:
GROMACS modification: Yes/No
Here post your question

How to encounter this issue? Anyone kindly help

NOTE 2 [file topol.top, line 55]:
System has non-zero total charge: -1.000000
Total charge should normally be an integer. See
Floating point arithmetic — GROMACS webpage https://www.gromacs.org documentation
for discussion on how close it should be to an integer.

2

This means that your system has a non-zero total charge. You should always neutralize your systems with counterions as you should never run with net leftover charge.

Please take a look at some basic tutorials as these are the main basic steps to set up a system and run a simulation.