[gmx-developers] grompp checks on rlistlong

[Carlo Camilloni]

Dear Gromacs Developers,

I am doing some test with the different vdw/elect algorithms of gromacs-4.5.1 and I think
to have find a small error in readir.c:~2486

 if (EVDW_IS_ZERO_AT_CUTOFF(ir->vdwtype) &&
                rvdw1 + rvdw2 > ir->rlistlong - ir->rvdw)
            {
                sprintf(warn_buf,"The sum of the two largest charge group radii (%f) is larger than %s (%f) - rvdw (%f)\n",
                        rvdw1+rvdw2,
                        ir->rlistlong > ir->rlist ? "rlistlong" : "rlist",
                        ir->rlist,ir->rvdw);     <<-------------------------- should't it be ir->rlistlong?
                if (ir_NVE(ir))
                {
                    warning(wi,warn_buf);
                }
                else
                {
                    warning_note(wi,warn_buf);
                }
            }


Best,
Carlo