PyCPR

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).

The distribution contains:

- the documentation
- the code
- examples

Please cite this paper, if you are using PyCPR:

Florian J. Gisdon, Martin Culka, 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
DOI: 10.1007/s00894-016-3116-8