| Set the spherical cutoff for the QMMM electrostatic interaction. This acts like a charge multiplicative factor dependent on cutoff. For MM atoms farther than the SPHERICAL_CUTOFF(1) their charge is zero. The switch is performed with a smooth function: 0.5*(1-TANH((r-[SPH_CUT(1)-20*SPH_CUT(2)])/(SPH_CUT(2)))). Two values are required: the first one is the distance cutoff. The second one controls the stiffness of the smoothing.
|
| This optional keyword expects precisely 2 reals. Default unit: [angstrom], default value: -5.2917720859000006E-01 0.0000000000000000E+00
angstrom |
PARALLEL_SCHEME |
|
| parallel_scheme (ATOM|GRID)
|
| Chooses the parallel_scheme for the long range Potential
|
| This optional keyword expects a keyword. Default value: ATOM
|
| valid keywords: ATOM : parallelizes on atoms. grids replicated.
GRID : parallelizes on grid slices. atoms replicated.
|
NOCENTER |
|
| nocenter LOGICAL
|
| This keyword disables the automatic centering of the qm system every MD step.It centers the system only for the first step. Default .FALSE. (i.e. the QM system is centered every step)
|
| This optional keyword expects a logical |
| This keyword behaves as a switch T
. Default value: F
|
NOCENTER0 |
|
| nocenter LOGICAL
|
| This keyword disables the automatic centering of the qm system every MD step even for the first step. Default .FALSE. (i.e. the QM system is centered every step)
|
| This optional keyword expects a logical |
| This keyword behaves as a switch T
. Default value: F
|
TYP_CENTER |
|
| typ_center NONE
|
| This keyword specifies how the QM system is centered with respect to the QM box during MD.
|
| This optional keyword expects a keyword. Default value: NONE
|
| valid keywords: NONE : centering is performes continuously
GRID : centering is performed in units of the grid spacing
|
INITIAL_TRANSLATION_VECTOR |
|
| initial_translation_vector
| This keyword specify the initial translation vector to be applied to the system.
| | This optional keyword expects precisely 3 reals. Default value: 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
| |