RMPCDMD
Functions/Subroutines
single_dimer_pbc.f90 File Reference

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Functions/Subroutines

program single_dimer_pbc
 Simulate a single dimer nanomotor. More...
 
subroutine flag_particles_nl
 
subroutine change_species
 
subroutine refuel
 

Function/Subroutine Documentation

subroutine single_dimer_pbc::change_species ( )

Definition at line 505 of file single_dimer_pbc.f90.

subroutine single_dimer_pbc::flag_particles_nl ( )

Definition at line 487 of file single_dimer_pbc.f90.

subroutine single_dimer_pbc::refuel ( )

Definition at line 538 of file single_dimer_pbc.f90.

program single_dimer_pbc ( )

Simulate a single dimer nanomotor.

Consider a dimer nanomotor in a periodic simulation cell filled with A particles. After a collision with the catalytic sphere of the dimer, a A particle is converted to B.

Parameters
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
probabilityprobability to change A to B upon collision
bulk_rmpcduse bulkd rmpcd reaction for B->A instead of resetting
bulk_raterate of B->A reaction
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
sigma_Cradius of C sphere
sigma_Nradius of N sphere
dlength of rigid link
epsilon_Cinteraction parameter of C sphere with both solvent species (2 elements)
epsilon_Ninteraction parameter of N sphere with both solvent species (2 elements)
epsilon_C_Cinteraction parameter among C spheres
epsilon_N_Cinteraction parameter among N and C spheres
epsilon_N_Ninteraction parameter among N spheres

Definition at line 30 of file single_dimer_pbc.f90.