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.
- pdb2receptor now incorporates all of make_pose_receptor‘s functionality. make_pose_receptor has now been retired.
- pdb2receptor now supports the identification and selection of a desired ligand in a protein-ligand complex.