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AutoDock / MGLTools

Availability

The cluster has both AutoDock3 and AutoDock4 installed.  The cluster also has MGLTools 1.4.4 and 1.4.5 installed.

AutoDock notes

  • AutoDock 3 and 4 can work separately at the same time, as the executable names are different.
  • By default, both will be loaded in your $PATH.

MGLTools notes

  • MGLTools 1.4.4 and 1.4.5 have the same executable names, so you can have only one of these versions at a time in your path.
  • By default, MGLTools 1.4.4 will be available in your path.
  • To load MGLTools 1.4.5, please do:
module unload adt
module load adt-1.4.5