[gmx-users] cutoff for tabulated bonded interaction functions?

[Voronin, Arthur (SCC)]

Dear Gromacs users,


I'm using tabulated bonded interaction functions (table_b0.xvg) for some simulations, where the potential has the shape of a sigmoid function.

Since the domain decomposition depends on the largest interaction, my simulation cant be run in parallel via MPI in some specific cases, where the distance goes over the whole simulation box.

Is there a way to setup a cutoff for table_b0.xvg? If the distances in the simulation are beyond the r values of the table, mdrun will quit with an error. Since the potential in the table is a sigmoid, I wouldn't mind to have a cutoff at some point.


Best regards,

Arthur Voronin