Difference between revisions of "Dipolar.m"
(Created page with "Computes dipolar couplings in the presence or absence of periodic boundary conditions. This is an auxiliary function of Spinach kernel, direct calls are discouraged. Use [[xyz...") |
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| − | Computes dipolar couplings in the presence or absence of periodic boundary conditions. This is an auxiliary function of Spinach kernel, direct calls are discouraged. Use [[xyz2dd.m]] to convert Cartesian coordinates | + | {{DISPLAYTITLE:function.m}} __NOTOC__ |
| + | Computes dipolar couplings in the presence or absence of periodic boundary conditions. This is an auxiliary function of ''Spinach'' kernel, direct calls are discouraged. Use [[xyz2dd.m]] and [[xyz2hfc.m]] to convert Cartesian coordinates into dipolar and hyperfine couplings respectively. | ||
| + | |||
| + | ==Syntax== | ||
| + | |||
| + | spin_system=dipolar(spin_system) | ||
| + | |||
| + | ==Arguments== | ||
| + | |||
| + | spin_system - Spinach data object containing infor- | ||
| + | mation about chemical subsystems, ato- | ||
| + | mic coordinates, and periodic bounda- | ||
| + | ry conditions | ||
| + | |||
| + | ==Outputs== | ||
| + | |||
| + | spin_system - Spinach data object with the interac- | ||
| + | tion arrays updated with dipolar and | ||
| + | hyperfine coupling information | ||
| + | |||
| + | ==See also== | ||
| + | [[xyz2dd.m]], [[xyz2hfc.m]], [[xyz2pms.m]] | ||
| + | |||
| + | |||
| + | ''Version 2.3, authors: [[Ilya Kuprov]]'' | ||
Revision as of 11:36, 27 December 2018
Computes dipolar couplings in the presence or absence of periodic boundary conditions. This is an auxiliary function of Spinach kernel, direct calls are discouraged. Use xyz2dd.m and xyz2hfc.m to convert Cartesian coordinates into dipolar and hyperfine couplings respectively.
Syntax
spin_system=dipolar(spin_system)
Arguments
spin_system - Spinach data object containing infor-
mation about chemical subsystems, ato-
mic coordinates, and periodic bounda-
ry conditions
Outputs
spin_system - Spinach data object with the interac-
tion arrays updated with dipolar and
hyperfine coupling information
See also
xyz2dd.m, xyz2hfc.m, xyz2pms.m
Version 2.3, authors: Ilya Kuprov
