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__init__.py
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54 lines (48 loc) · 1.17 KB
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## \package MD
# \brief analysis of molecular simulations in python
#
# MD is a python toolkit to analyze molecular dynamics
# trajectories in xyz format.
#
# It allows one to read molecular dynamics trajectories and access the
# atomic coordinates through numpy arrays. This provides a flexible and
# relatively fast framework for complex analysis tasks.
#
# Citation
# --------
# When using MD in published work, please cite
# Knorowski, C.
# Thanks!
#
# Dependecies:
#---------------
# python > 2.4 but not 3.0+
# numpy - high priortiy
# catdcd - converts .dcd and .mol2 files into xyz format
# matplotlib - if you want to do any ploting
# scipy - for some functions
# python-graph - http://code.google.com/p/python-graph/
#
# Getting started
# ---------------
#
# Import the package::
#
# >>> import MD
#
#
# Examples
# --------
#
# see dna_scripts
from util.readcord import ReadCord
from util import util
from util import readdcd
import os
if __name__ == '__main_':
print 'variables can be loaded by'
print 'V = M.cord_auto(["V"])'
print 'VW = M.cord_auto(["V","W"])'
print 'box size is L'
print 'number of frames is last'
print 'path variables is var'