Re: [gmx-users] System has non-zero total charge

2019-05-21 Thread Dallas Warren
http://www.gromacs.org/Documentation/Errors#System_has_non-zero_total_charge "If the charge is already close to an integer, then the difference is caused by rounding errors and not a major problem." If want to pursue further, there are discussions and comments by developers on this emailing list

[gmx-users] System has non-zero total charge

2019-05-21 Thread Shadi Fuladi
Hi, Running grompp I get the NOTE "System has non-zero total charge: 0.000180". I have been running this electrolyte system which includes multiple molecules before without a problem. There are ions in the system as well as polar molecules (via atomic partial charges). The total charge of each