Difference between revisions of "PDynamo"
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== Introduction == | == Introduction == | ||
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. pDynamo is written in a mixture of Python and C and complements the existing version of Dynamo, now denoted fDynamo, that is written in Fortrans 90 and 95. | |||
The current release version of pDynamo has the following capabilities: | |||
*A density functional theory QC method 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 QC programs. | |||
*Energy calculations. | |||
*Geometry optimizations. | |||
*Transition state searches. | |||
*Reaction path calculations. | |||
*Normal mode analyses. | |||
*Property calculations, such as charges and dipoles. | |||
*Molecular dynamics simulations. | |||
*Monte Carlo simulations. | |||
*Various "soft" geometrical constraints. | |||
*The ability to handle various common molecular file formats. | |||
*Miscellaneous analysis tools. | |||
== Installed version == | == Installed version == | ||
Revision as of 13:03, 2 May 2017
Introduction
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. pDynamo is written in a mixture of Python and C and complements the existing version of Dynamo, now denoted fDynamo, that is written in Fortrans 90 and 95.
The current release version of pDynamo has the following capabilities:
- A density functional theory QC method 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 QC programs.
- Energy calculations.
- Geometry optimizations.
- Transition state searches.
- Reaction path calculations.
- Normal mode analyses.
- Property calculations, such as charges and dipoles.
- Molecular dynamics simulations.
- Monte Carlo simulations.
- Various "soft" geometrical constraints.
- The ability to handle various common molecular file formats.
- Miscellaneous analysis tools.
Installed version
The currently installed version of pDynamo is 1.9.0.
Using pDynamo on the Cluster
Important:
Documentation
More informations about pDynamo can be found here.
