PERIODIC

References: Laino2006

Specify parameters for QM/MM periodic boundary conditions calculations [Edit on GitHub]

Subsections

• CHECK_SPLINE
• INTERPOLATOR
• MULTIPOLE
• POISSON

Keywords

• GMAX

• NGRIDS

• REPLICA

Keyword descriptions

GMAX: real = 1.00000000E+000

Usage: GMAX

Specifies the maximum value of G in the reciprocal space over which perform the Ewald sum. [Edit on GitHub]

NGRIDS: integer[3] = 50 50 50

Usage: NGRIDS

Specifies the number of grid points used for the Interpolation of the G-space term [Edit on GitHub]

REPLICA: integer = -1

Usage: REPLICA

Specifies the number of replica to take into consideration for the real part of the calculation. Default is letting the qmmm module decide how many replica you really need. [Edit on GitHub]