17 parameterFileName = sys.argv[1]
19 p = peptideDocker.PeptideDocker(parameterFileName)
27 p.addForceFieldRestraints()
29 p.addClosePairNonBondedRestraints()
31 p.addCompleteNonBondedRestraints()
33 p.setInitialPositions()
37 p.runMolecularDynamics()
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.