#!/usr/bin/env python

__author__ = "Magdalena A. Jonikas"
__version__ = "1.0"
__date__ = "2010-05-22"
__doc__ = """Example script to test Nast random unfold algorithm."""


seqInName           = "6TNA.seq"
pdbOutName          = "6TNA-S5"
helixFilename       = "6TNA_helix.txt"
numSteps            = 20000 
stepsPerReport      = 1000
defaultTemperature  = 300.0
randomSeed          = None
verbose             = True
movieOut            = "6TNA-S5"
start               = "fivePrime"

import simtk.nast.molecule as molecule
lastPdb = molecule.runRandomUnfold(seqInName=seqInName,
             pdbOutName=pdbOutName,
             helixFilename=helixFilename,
             numSteps=numSteps,
             stepsPerReport=stepsPerReport,
             defaultTemperature=defaultTemperature,
             randomSeed=randomSeed,
             verbose=verbose,
             start=start,
             movieOut=movieOut)