[gmx-users] tabulated potential energy=nan for r=0 nm and charged atoms

Dear users: with assistance from Berk on the developers list, I am posting a work-around to this issue. the nonbonded interactions calculate the nonbonded distance, r, using the gmx_invsqrt function. Thus, the optimized kernel from 4.5.4 and 4.0.7 both give nan when two charges occupy the

[gmx-users] tabulated potential energy=nan for r=0 nm and charged atoms

Dear Users: I am trying to work with tabulated potentials for the first time. I would like to allow 2 charges to be at the same spot. Imagine taking a sodium and chloride ion and removing the LJ entirely and I want the system to evaluate energies correctly and be stable during the simulat