public subroutine smbx_init(this, imcon)
Initializes an instance of smbx_t. Can also be called to reset.
Arguments
| Type |
Intent | Optional |
Attributes | | Name | |
|---|
| class(smbx_t), |
intent(out) |
|
| :: |
this | An instance of smbx_t. |
| integer, |
intent(in) |
|
| :: |
imcon | Flag specifying boundary conditions on the simulation box.
-
imcon = 0: Unbounded domain. While not explicitly enforced this
is useful only for a single molecule. The dynamics is performed in the
c.o.m. frame of reference.
-
imcon = 1: PBC along x, y, & z. There are no restrictions on
the number of molecules.
|