WMIN Warning cutoff for minimum atom to atom distance. Pairs are checked during close contact list compilation using the ATOM , EXEL , EXFL and CONS options. The default is 1.5 Angstroms. The default is 0.5 Angstroms. There are four algorithms used in calculating the nonbonded energies, each making different approximations in an attempt to speed the calculation.
Electrostatic interactions are the most difficult to deal with for two reasons.
It also introduces problems. In addition, the electrostatic contribution still falls off relatively slowly and large distance cutoffs are needed. As the number of atom pairs included will be proportional to the cutoff cubed, this is a significant disadvantage. When switching functions are used, RESI and ATOM will yield the same energy, but RESI will generate a longer list. The EXEL and EXFL routines use a constant dielectric at large distances joined to the short distance function.