source: tests/Examples/PartialChargeFitting/pre/session.py@ 13e5be

stable v1.7.0
Last change on this file since 13e5be was 51662a, checked in by Frederik Heber <heber@…>, 9 years ago

Added Example with partial charge fitting to water molecule.
  • Property mode set to 100644
File size: 786 bytes
Line 
1import pyMoleCuilder
2# ========================== Stored Session BEGIN ==========================
3pyMoleCuilder.MoleculeLoad("ABS_TOP_SRCDIR/tests/Examples/PartialChargeFitting/pre/water.pdb")
4pyMoleCuilder.WorldCenterInBox("8,0,0,8,0,8")
5pyMoleCuilder.SelectionAllAtoms()
6pyMoleCuilder.FragmentationFragmentation("BondFragment", "3", "1", "1", "1", "", "0", "5", "0", "0", "0")
7pyMoleCuilder.FragmentationFragmentationAutomation("127.0.0.1", "CONTROLLERPORT", "", "0", "5", "3", "3", "1", "1", "0", "0", "0")
8pyMoleCuilder.FragmentationAnalyseFragmentationResults("1", "BondFragment", "0")
9pyMoleCuilder.PotentialFitPartialCharges("0.5", "0")
10pyMoleCuilder.PotentialSaveParticleParameters("water.particles")
11# =========================== Stored Session END ===========================
Note: See TracBrowser for help on using the repository browser.