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MCCCS Towhee (analyse_movie)

 

 

Overview
    This section explains the analyse_movie utility program. This program is designed for use in conjunction with the Towhee MCCCS file and is used to compute quantities from the towhee_movie file. This manual is accurate only for the current version (2) and was last updated for code version 6.2.4.
Compiling
    analyse_movie.F is a stand alone program you can compile using the Utility Makefile
      cd /towheebase/Utils
      make analyse_movie
    This will create the analyse_movie executable which can then be run from the command line. Note that there are a few parameters that are set at the top of the file that you may have to modify. These values have meanings quite similar to those which appear in preproc.h
Features
    Run the analyse_movie utility routine by calling the routine from a directory that contains the towhee_movie output file from a MCCCS Towhee simulation run. You will then be asked a series of questions about whether you wish to compute certain quantities. Answer the questions with T if you wish to compute that quantity, or F if you do not wish to compute that quantity. Below is a list of the quantities that analyse_movie can compute. Note that the output files generated by analyse_movie all have a similar structure where the characters at the beginning are a shorthand name for the file, then there is an _b### where ### is the simulation box number, and then many of the files also have a _t### where this time ### is the molecule type number, followed by a sequence of _u### numbers which are the unit numbers of the atoms in the various interactions.. For example, the torsion distribution in box 1 for molecule type 1 between atoms 2, 3, 4, and 8 would be tor_b001_t001_u002_u003_u004_u008.
    • radial distribution functions: this computes the intermolecular radial distribution functions (rdf) between all types of atoms.
    • atom distribution profiles: this computes the probability of finding each atom of each type of molecule in the x,y, and z dimensions of the simulation boxes. The simulation box size is normallized to 1 so that this quantity would still make sense even if the box size is varying throughout the simulation. The output files start with xpr, ypr, and zpr for the distributions in the x, y, and z dimensions.
    • vibration distribution profiles: computes the vibration distribution for each molecule in each box. Output files start with vib
    • bending angle distribution profiles: computes the bending angle distribution for each molecule in each box. Output files start with ben.
    • dihedral angle distribution profiles: computes the dihedral angle distribution for each molecule in each box. Output files start with tor.
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Send comments to: Marcus G. Martin
Last updated: June 11, 2009