From 62f61167394bf5ec1ccf51d0f346cfb0a0301853 Mon Sep 17 00:00:00 2001 From: Pierre de Buyl Date: Fri, 9 Dec 2016 15:18:13 +0100 Subject: [PATCH] DOC update tutorial examples Make the example parameter files and running commands up to date. --- doc/tutorial.rst | 37 ++++++++++++++++++++++++------------- 1 file changed, 24 insertions(+), 13 deletions(-) diff --git a/doc/tutorial.rst b/doc/tutorial.rst index cf5fe25..caf11f2 100644 --- a/doc/tutorial.rst +++ b/doc/tutorial.rst @@ -175,10 +175,14 @@ which is given in the listing below. rho = 9 tau = 1.0 probability = 1.0 + bulk_rmpcd = F + bulk_rate = 0.001 # simulation parameters N_MD = 200 N_loop = 50 + equilibration_loops = 50 + colloid_sampling = 50 # interaction parameters sigma_N = 4.0 @@ -269,7 +273,7 @@ files, such as ``h5md_plot.py``. Its usage is .. code:: bash - python h5md_plot.py dimer.h5 --obs temperature + rmpcdmd plot dimer.h5 --obs temperature (the ``obs`` option is preceded by two dashes) to display the temperature in the course of time. This program can also display the @@ -277,7 +281,7 @@ trajectory of the dimer .. code:: bash - python h5md_plot.py dimer.h5 --traj dimer/position + rmpcdmd plot dimer.h5 --traj dimer/position More specific information on the dimer nanomotor can be obtained via Python programs located in the ``experiments/01-single-dimer`` directory. @@ -329,21 +333,28 @@ An example simulation setup for self-proplusive Janus motor is provided in the d probability = 1 # simulation parameters - N_MD = 50 - N_loop = 50 + N_MD = 100 + N_loop = 512 + colloid_sampling = 50 + equilibration_loops = 20 + data_filename = janus_structure.h5 + link_treshold = 2.5 + do_read_links = F + polar_r_max = 10 + bulk_rate = 0.1 # interaction parameters - sigma_colloid = 1 - epsilon_colloid = 1 + sigma_colloid = 2 + epsilon_colloid = 2 + do_lennard_jones = T + do_elastic = F + do_rattle = T + rattle_pos_tolerance = 1d-8 + rattle_vel_tolerance = 1d-8 sigma = 3 - epsilon_N = 1.0 0.5 - epsilon_C = 1.0 0.5 - - epsilon_N_N = 1.0 - epsilon_N_C = 1.0 - epsilon_C_C = 1.0 - bulk_rate = 0.001 + epsilon_N = 1.0 5.0 + epsilon_C = 1.0 1.0 To run the simulation, use ``make simulation``, and check the propulsion speed :math:`V_z`