EWALD_TYPE | |
EWALD_TYPE {EWALD|SPME|PME|NONE} | |
The type of ewald you want to perform. NONE standard real-space coulomb potential is computed together with the non-bonded contributions. EWALD is the standard non-fft based ewald. SPME is the smooth particle mesh using beta-Euler splines (recommended). PME is the particle mesh using fft interpolation. | |
This optional keyword expects a keyword. Default value: EWALD | |
valid keywords: NONE, EWALD, PME, SPME This keyword cites following references: [Ewald1921] [ESSMANN1995] [DARDEN1993] | |
EWALD_ACCURACY | |
EWALD_ACCURACY {real} | |
Expected accuracy in the Ewald sum. This number affects only the calculation of the cutoff for the real-space term of the ewald summation (EWALD|PME|SPME). This keyword has no effect on the reciprocal space term (which can be tuned indipendently). | |
This optional keyword expects a real. Default unit: [hartree], default value: 9.9999999999999995E-07 hartree | |
ALPHA | |
alpha .30 | |
alpha parameter associated with Ewald (EWALD|PME|SPME). Recommended is alpha = 3.5 / r_cut. | |
This optional keyword expects a real. Default unit: [angstrom^-1], default value: 3.4999999999999998E-01 angstrom^-1 | |
GMAX | |
gmax 25 25 25 | |
number of grid points (SPME and EWALD). If a single number is specified,the same number of points is used for all three directions on the grid.If three numbers are given, each direction can have a different number of points.The number of points needs to be FFTable (which depends on the library used) and odd for EWALD.The optimal number depends e.g. on alpha and the size of the cell. 1 point per Angstrom is common. | |
This optional keyword expects a list of integers | |
NS_MAX | |
ns_max 11 | |
number of grid points on small mesh (PME only), should be odd. | |
This optional keyword expects an integer. Default value: 11 | |
O_SPLINE | |
o_spline 6 | |
order of the beta-Euler spline (SPME only) | |
This optional keyword expects an integer. Default value: 6 | |
EPSILON | |
epsilon 1e-6 | |
tolerance of gaussians for fft interpolation (PME only) | |
This optional keyword expects a real. Default value: 9.9999999999999995E-07 |