IMP  2.1.1
The Integrative Modeling Platform
osPeptideDocker.py
1 import IMP
2 import subprocess
3 import random
4 import IMP.domino
5 import IMP.core
6 import IMP.rmf
7 import RMF
8 import time
9 import IMP.algebra
10 import types
11 import re
12 import sys
13 import operator
14 import os
15 import peptideDocker
16 
17 parameterFileName = sys.argv[1]
18 
19 p = peptideDocker.PeptideDocker(parameterFileName)
20 
21 p.createModel()
22 
23 p.loadHelpers()
24 
25 p.initDof()
26 
27 p.addForceFieldRestraints()
28 
29 p.addClosePairNonBondedRestraints()
30 
31 p.addCompleteNonBondedRestraints()
32 
33 p.setInitialPositions()
34 
35 p.logTime("Setup")
36 
37 p.runMolecularDynamics()
38 
39 p.logTime("Run MD")
40 
41 p.runAllCg()
42 
43 p.logTime("Run CG")
44 
45 p.readTrajectories()
46 
47 p.writeOutput()
48 
49 p.writeOsOutput()
50 
51 p.outputTimes()
See IMP.core for more information.
See IMP.algebra for more information.
See IMP.rmf for more information.
Definition: associations.h:20
See IMP.domino for more information.
Definition: analysis.h:15