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

change_species()

subroutine single_dimer_pbc::change_species

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)

Definition at line 531 of file single_dimer_pbc.f90.

flag_particles_nl()

subroutine single_dimer_pbc::flag_particles_nl

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)

Definition at line 513 of file single_dimer_pbc.f90.

refuel()

subroutine single_dimer_pbc::refuel

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)

Definition at line 564 of file single_dimer_pbc.f90.

single_dimer_pbc()

program single_dimer_pbc

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)

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

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.
do_thermostat	enable MPCD-AT thermostat
do_hydro	conserve cell-wise momentum (can be turned off only with thermostat enabled)
probability	probability to change A to B upon collision
bulk_rmpcd	use bulkd rmpcd reaction for B->A instead of resetting
bulk_rate	rate of B->A reaction
dt	MD collision time
N_MD	number MD steps occuring in tau
N_loop	number of MPCD timesteps
collide_every	interval for collision. the MPCD time tau is collide_every*n_MD*dt
colloid_sampling	interval (in MD steps) of sampling the colloid position and velocity
equilibration_loops	number of MPCD steps for equilibration
sigma_C	radius of C sphere
sigma_N	radius of N sphere
d	length of rigid link
epsilon_C	interaction parameter of C sphere with both solvent species (2 elements)
epsilon_N	interaction parameter of N sphere with both solvent species (2 elements)
epsilon_C_C	interaction parameter among C spheres
epsilon_N_C	interaction parameter among N and C spheres
epsilon_N_N	interaction parameter among N spheres

Definition at line 33 of file single_dimer_pbc.f90.