single_dimer.f90 File Reference

Go to the source code of this file.

Functions/Subroutines
program	single_dimer
	Simulate a single dimer colloid. More...
subroutine	compute_cell_wise_max_v
double precision function	compute_harmonic ()

Function/Subroutine Documentation

compute_cell_wise_max_v()

subroutine single_dimer::compute_cell_wise_max_v

(

)

Definition at line 474 of file single_dimer.f90.

compute_harmonic()

double precision function single_dimer::compute_harmonic

(

)

Definition at line 490 of file single_dimer.f90.

single_dimer()

program single_dimer

(

)

Simulate a single dimer colloid.

Consider a dimer in a simulation box, either periodic or with wall in the z direction.

The dimer bond length is maintained either by a RATTLE constraint or by an harmonic bond.

Parameters

L	length of simulation box in the 3 dimensions
rho	fluid number density
T	Temperature. Used for setting initial velocities and (if enabled) bulk thermostatting.
tau	MPCD collision time
N_MD	number MD steps occuring in tau
N_loop	number of MPCD timesteps
colloid_sampling	interval (in MD steps) of sampling the colloid position and velocity
equilibration_loops	number of MPCD steps for equilibration
sigma	LJ sigma (2 elements)
d	length of rigid link
do_rattle	apply RATTLE constraint to the dimer bond
do_harmonic	compute harmonic for on the dimer bond
harmonic_k	stiffness of the dimer bond
epsilon	interaction parameter of collodis with the solvent (2 elements)
do_zwall	use a confining potential in the z direction, 9-3 Lennard-Jones
wall_sigma	wall LJ sigma
wall_epsilon	wall LJ epsilon
wall_shift	wall shift
fluid_wall	boundary condition for the fluid
initial_condition	initial condition for the dimer. CENTER (fixed orientation dimer at center of box) or PLANAR_RANDOM (dimer at center, random orientation in xy plane)

Definition at line 32 of file single_dimer.f90.