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IMP Reference Guide  2.14.0
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()
Basic functionality that is expected to be used by a wide variety of IMP users.
General purpose algebraic and geometric methods that are expected to be used by a wide variety of IMP...
Support for the RMF file format for storing hierarchical molecular data and markup.
Divide-and-conquer inferential optimization in discrete space.