single_dimer.f90 File Reference

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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.

Llength of simulation box in the 3 dimensions
rhofluid number density
TTemperature. Used for setting initial velocities and (if enabled) bulk thermostatting.
tauMPCD collision time
N_MDnumber MD steps occuring in tau
N_loopnumber of MPCD timesteps
colloid_samplinginterval (in MD steps) of sampling the colloid position and velocity
equilibration_loopsnumber of MPCD steps for equilibration
sigmaLJ sigma (2 elements)
dlength of rigid link
do_rattleapply RATTLE constraint to the dimer bond
do_harmoniccompute harmonic for on the dimer bond
harmonic_kstiffness of the dimer bond
epsiloninteraction parameter of collodis with the solvent (2 elements)
do_zwalluse a confining potential in the z direction, 9-3 Lennard-Jones
wall_sigmawall LJ sigma
wall_epsilonwall LJ epsilon
wall_shiftwall shift
fluid_wallboundary condition for the fluid
initial_conditioninitial 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.