pDynamo is an open source program library that has been designed for the simulation of molecular systems using quantum chemical (QC), molecular mechanical (MM) and hybrid QC/MM potential energy functions.
The current release version of pDynamo has the following capabilities:
Ab initio density functional theory and Hartree-Fock QC methods employing Gaussian basis sets.
Semi-empirical QC methods of the MNDO type, including AM1, MNDO, PDDG, PM3 and RM1.
Support for some standard MM force fields, including AMBER, CHARMM and OPLS-AA.
Hybrid QC/MM methods using any combination of the QC and MM potentials implemented in the library.
Coupling to third-party MM and QC programs for enhanced functionality.
Transition state searches.
Reaction path calculations.
Normal mode analyses.
Property calculations, such as charges and dipoles.
Molecular dynamics simulations.
Monte Carlo simulations.
Various geometrical restraints.
The ability to handle a large number of common molecular file formats.
Miscellaneous analysis tools.