Grid memory

grid memory

Parameters

parameters

selection=string

(default: none)

Description

This command handles the storage of allowed dihedral angle values that have been determined by grid searches. These are stored in grid memories that provide for each dihedral angle in the molecule (not only in the current fragment) a fine grid with a spacing of 2 degrees to store the allowed dihedral angle values.

The standard grid memory, A, is used by the grid search and grid aco commands. Additional grid memories with user-defined names are initialized when they are first used in one of the following grid memory expressions:

 a=.true.     initialize grid memory a; all angle values allowed
 a=.false.    initialize grid memory a; all angle values forbidden
 a=.not.b     not b
 a=b.and.c    intersection of b and c
 a=b.or.c     union of b and c
 a            list contents of grid memory a
 a=           remove grid memory a

Grid memory expressions must not contain blanks.

If the selection parameter is specified, the operation will be applied to all torsion angles that match the string. By default, the operation is performed for all angles in the fragment defined by the most recent grid fragment command.

If the command is used without any parameters, the names of all occupied grid memories are printed.