PERIODIC

References: Laino2006

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

Subsections

Keywords

GMAX
NGRIDS
REPLICA

Keyword descriptions

GMAX

Type: real
Default: 1.00000000E+000
Usage: GMAX

Description: Specifies the maximum value of G in the reciprocal space over which perform the Ewald sum.

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NGRIDS

Type: integer[3]
Default: 50 50 50
Usage: NGRIDS

Description: Specifies the number of grid points used for the Interpolation of the G-space term

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REPLICA

Type: integer
Default: -1
Usage: REPLICA

Description: 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.

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