Conjugate peak refinement (CPR) developed by S. Fischer and M. Karplus (Chem. Phys. Letters 194, 252-261, 1992) is a powerful and robust method to search transition states on a molecular potential energy surface. Nevertheless, the method was to the best of our knowledge so far only implemented in CHARMM. We provide with PyCPR, a new Python-based implementation of the CPR algorithm within the pDynamo framework which was developed by Martin Field. The integration of PyCPR into the framework pDynamo allows the combination of CPR with the large variety of methods implemented in pDynamo. PyCPR can be used in combination with quantum mechanical and molecular mechanical methods (and hybrid methods) implemented directly in pDynamo, but also in combination with external programs such as ORCA using pDynamo as interface. PyCPR is distributed as free, open source software (CeCILL license, very similar to GNU GPL license).
Please cite this paper, if you are using PyCPR:
- Florian J. Gisdon*,
G. Matthias Ullmann.
PyCPR -- A Python-based Implementation
of the Conjugate Peak Refinement (CPR) Algorithm
for Finding Transition State Structures.
J. Mol. Model., 22: 242, 2016
[PDF File] * - both authors contributed equally