smbx_init Subroutine

public subroutine smbx_init(this, imcon)

Initializes an instance of smbx_t. Can also be called to reset.

Type Bound

smbx_t

Arguments

Type IntentOptional 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.

Called by

proc~~smbx_init~~CalledByGraph proc~smbx_init smbx_t%smbx_init proc~read_config read_config proc~read_config->proc~smbx_init proc~read_dump read_dump proc~read_dump->proc~smbx_init proc~run run proc~run->proc~read_config proc~run->proc~read_dump program~main main program~main->proc~run