Dealing with induced fit, conformational selection and secondary poses in molecular dynamics simulations for reliable free energy predictions

Essential data and s/w for the paper "Dealing with induced fit,
  conformational selection and secondary poses in molecular dynamics
  simulations for reliable free energy predictions"

inputs directory:
Contains the ORAC input files for all simulations reported in the paper

lib directory:
tpg and prm file for the potential models of 1 2 and the ODR-BRD4(I) systems

pdb directory: starting (crystallographic) PDB structures of 1, 2 and
of the ODR-BRD4(I) complex

tar directory:
Contains the tgz beta-version of the ORAC program with adaptive HREM. The distribution includes the source code, ancillary s/w, and documentation

traj directory:
Contains the PDB trajectory files for all the simulations reported in the paper.
for the ODR-BRD4(I) complex water solvent is not included.