[gmx-users] Non-integer charges when using scaled-topology files for REST2 simulation.

[Abhi Acharya]

Dear Gromacs users.

While creating the .tpr files for a hamiltonian replex, I noticed that the
grompp gives a note regarding Non-integer charges in case of the
replicas with scaled potentials. I do not get such a note in case of the
unscaled replica. My concern is that the charge values are deviating
too much from neutral charge. Example of some charges grompp calculated are
0.047129, 0.093166, 0.817435, 0.845293 etc. Such numbers
generally indicate a problem with topology, but should this be a big
concern in case of REST2 simulations?

Thank you

Regards,
Abhishek