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IMP Reference Guide
2.20.2
The Integrative Modeling Platform
IMP Manual
Reference Guide
Tutorial Index
Modules
Classes
Examples
lib
IMP
pepdock
version 2.20.2
osPeptideDocker.py
1
import
sys
2
import
peptideDocker
3
4
parameterFileName = sys.argv[1]
5
6
p = peptideDocker.PeptideDocker(parameterFileName)
7
8
p.createModel()
9
10
p.loadHelpers()
11
12
p.initDof()
13
14
p.addForceFieldRestraints()
15
16
p.addClosePairNonBondedRestraints()
17
18
p.addCompleteNonBondedRestraints()
19
20
p.setInitialPositions()
21
22
p.logTime(
"Setup"
)
23
24
p.runMolecularDynamics()
25
26
p.logTime(
"Run MD"
)
27
28
p.runAllCg()
29
30
p.logTime(
"Run CG"
)
31
32
p.readTrajectories()
33
34
p.writeOutput()
35
36
p.writeOsOutput()
37
38
p.outputTimes()