Type: Double Default: 7.0 Definition: Sets the value in Angstroms of the real-space distance cutoff for use during Ewald summation. By default, in the absence of the ewald-cutoff property, a value of 7.0 is used.
Non-Bonded Cutoff
ewald-cutoff
Details
gk-cutoff
Details
Type: Double Default: 12.0 Definition: Sets the value in Angstroms of the generalized Kirkwood distance cutoff for use during implicit solvent simulations. By default, in the absence of the gk-cutoff property, no cutoff is used under aperiodic boundary conditions and the vdw-cutoff is used under PBC.
list-buffer
Details
Type: Double Default: 2.0 Definition: Sets the size of the neighbor list buffer in Angstroms for potential energy functions. This value is added to the actual cutoff distance to determine which pairs will be kept on the neighbor list. This buffer value is used for all potential function neighbor lists. The default value in the absence of the list-buffer keyword is 2.0 Angstroms.
vdw-cutoff
Details
Type: Double Default: 12.0 Definition: Sets the cutoff distance value in Angstroms for van der Waals potential energy interactions. The energy for any pair of van der Waals sites beyond the cutoff distance will be set to zero. Other properties can be used to define the smoothing scheme near the cutoff distance. The default cutoff distance in the absence of the vdw-cutoff keyword is infinite for nonperiodic systems and 12.0 for periodic systems.
vdw-taper
Details
Type: Double Default: 0.9 Definition: Allows modification of the cutoff windows for van der Waals potential energy interactions. " The default value in the absence of the vdw-taper keyword is to begin the cutoff window at 0.9 of the vdw cutoff distance.