December 2015 Major Features —————
posit is now part of the OEDocking suite (a posit license is still required to run posit).
Improved posit’s clash detection. posit now ignores on a per atom basis clashes with the protein that the crystallographic ligand also makes.
OpenMPI version 1.6 is now supported on all platforms. The -mpi_np and -mpi_hostfile flags are now used to run fred, hybrid and posit in MPI mode. These new flags replace the oempirun script.
pdb2receptornow incorporates all of make_pose_receptor’s functionality. make_pose_receptor has now been retired.
pdb2receptornow supports the identification and selection of a desired ligand in a protein-ligand complex.
receptor_setupand receptor_toolbox now all accept either a posit or fred2 license.
Major Bug Fixes¶
MakeReceptor no longer routinely crashed under a Japanese version of Windows.
Fixed a bug where pdf’s generated by docking_report causes an error under Windows versions of Acrobat.