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calphy

calphy(pronounced cal-phee) is a Python library and command line tool for calculation of free energies. It uses LAMMPS as the molecular dynamics driver to enable calculation of free energies using thermodynamic integration in a completely automated and efficient manner. The various methods that calphy can perform are:

Calphy works with all interatomic potentials implemented in LAMMPS and can obtain reliable results with low error bars in as low as 50 ps of simulation time with less than 3000 atoms. More information about the methods in calphy can be found in the associated publication.

Installation, examples and documentation

  • Read the calphy installation instructions and documentation including examples here.

  • For a description of the methods and algorithms implemented in calphy, please see the associated publication.

  • For a set of examples presented in the calphy publication, please see here.

Citing calphy

If you find calphy useful, please consider citing:
Menon, Sarath, Yury Lysogorskiy, Jutta Rogal, and Ralf Drautz.
“Automated Free Energy Calculation from Atomistic Simulations.” Physical Review Materials 5(10), 2021
DOI: 10.1103/PhysRevMaterials.5.103801

Download bibtex here

License

calphy is published and distributed under the Academic Software Licence v1.0 (ASL), a reciprocal licence whose core terms match the GNU GPLv2 but which permits academic non-commercial use only. It is an available-source, not an open-source, licence. See LICENSE for the full terms.

If you intend to use calphy commercially, you need a separate commercial licence. Please contact sarath.menon@ruhr-uni-bochum.de to enquire about commercial use rights.

Releases up to and including 2.0.1 were distributed under a split ASL / BSD-3-Clause licence (and earlier releases under the GNU GPL). Those grants continue to apply to the versions they were published with; from 2.1.0 onwards calphy is ASL only.

Note that calphy drives LAMMPS, which is licensed separately under the GNU GPLv2. calphy does not include LAMMPS.

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A Python library and command line interface for automated free energy calculations

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calphy
calphy(pronounced cal-phee) is a Python library and command line tool for calculation of free energies. It uses LAMMPS as the molecular dynamics driver to enable calculation of free energies using thermodynamic integration in a completely automated and efficient manner. The various methods that calphy can perform are:
Calphy works with all interatomic potentials implemented in LAMMPS and can obtain reliable results with low error bars in as low as 50 ps of simulation time with less than 3000 atoms. More information about the methods in calphy can be found in the associated publication.
Installation, examples and documentation
  • Read the calphy installation instructions and documentation including examples here.
  • For a description of the methods and algorithms implemented in calphy, please see the associated publication.
  • For a set of examples presented in the calphy publication, please see here.
Citing calphy
If you find calphy useful, please consider citing:

Menon, Sarath, Yury Lysogorskiy, Jutta Rogal, and Ralf Drautz.
“Automated Free Energy Calculation from Atomistic Simulations.”
Physical Review Materials 5(10), 2021

DOI: 10.1103/PhysRevMaterials.5.103801
Download bibtex here
License
calphy is published and distributed under the Academic Software Licence v1.0 (ASL),
a reciprocal licence whose core terms match the GNU GPLv2 but which permits
academic non-commercial use only. It is an available-source, not an open-source,
licence. See LICENSE for the full terms.
If you intend to use calphy commercially, you need a separate commercial licence.
Please contact sarath.menon@ruhr-uni-bochum.de to enquire about commercial use rights.
Releases up to and including 2.0.1 were distributed under a split ASL / BSD-3-Clause
licence (and earlier releases under the GNU GPL). Those grants continue to apply to
the versions they were published with; from 2.1.0 onwards calphy is ASL only.
Note that calphy drives LAMMPS, which is licensed
separately under the GNU GPLv2. calphy does not include LAMMPS.
Anaconda-Server Badge
PyPI version
About
A Python library and command line interface for automated free energy calculations
Topics
free-energyfree-energy-calculationsinteratomic-potentialslammpsmolecular-dynamicsthermodynamic-calculations
Resources
Readme
License
Contributing
Contributing
Activity
Custom properties
Stars
94 stars
Watchers
3 watching
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calphy
calphy(pronounced cal-phee) is a Python library and command line tool for calculation of free energies. It uses LAMMPS as the molecular dynamics driver to enable calculation of free energies using thermodynamic integration in a completely automated and efficient manner. The various methods that calphy can perform are:
Calphy works with all interatomic potentials implemented in LAMMPS and can obtain reliable results with low error bars in as low as 50 ps of simulation time with less than 3000 atoms. More information about the methods in calphy can be found in the associated publication.
Installation, examples and documentation
  • Read the calphy installation instructions and documentation including examples here.
  • For a description of the methods and algorithms implemented in calphy, please see the associated publication.
  • For a set of examples presented in the calphy publication, please see here.
Citing calphy
If you find calphy useful, please consider citing:

Menon, Sarath, Yury Lysogorskiy, Jutta Rogal, and Ralf Drautz.
“Automated Free Energy Calculation from Atomistic Simulations.”
Physical Review Materials 5(10), 2021

DOI: 10.1103/PhysRevMaterials.5.103801
Download bibtex here
License
calphy is published and distributed under the Academic Software Licence v1.0 (ASL),
a reciprocal licence whose core terms match the GNU GPLv2 but which permits
academic non-commercial use only. It is an available-source, not an open-source,
licence. See LICENSE for the full terms.
If you intend to use calphy commercially, you need a separate commercial licence.
Please contact sarath.menon@ruhr-uni-bochum.de to enquire about commercial use rights.
Releases up to and including 2.0.1 were distributed under a split ASL / BSD-3-Clause
licence (and earlier releases under the GNU GPL). Those grants continue to apply to
the versions they were published with; from 2.1.0 onwards calphy is ASL only.
Note that calphy drives LAMMPS, which is licensed
separately under the GNU GPLv2. calphy does not include LAMMPS.
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About
A Python library and command line interface for automated free energy calculations
Topics
free-energyfree-energy-calculationsinteratomic-potentialslammpsmolecular-dynamicsthermodynamic-calculations
Resources
Readme
License
Contributing
Contributing
Activity
Custom properties
Stars
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Watchers
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try {
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calphy
calphy(pronounced cal-phee) is a Python library and command line tool for calculation of free energies. It uses LAMMPS as the molecular dynamics driver to enable calculation of free energies using thermodynamic integration in a completely automated and efficient manner. The various methods that calphy can perform are:
Calphy works with all interatomic potentials implemented in LAMMPS and can obtain reliable results with low error bars in as low as 50 ps of simulation time with less than 3000 atoms. More information about the methods in calphy can be found in the associated publication.
Installation, examples and documentation
  • Read the calphy installation instructions and documentation including examples here.
  • For a description of the methods and algorithms implemented in calphy, please see the associated publication.
  • For a set of examples presented in the calphy publication, please see here.
Citing calphy
If you find calphy useful, please consider citing:

Menon, Sarath, Yury Lysogorskiy, Jutta Rogal, and Ralf Drautz.
“Automated Free Energy Calculation from Atomistic Simulations.”
Physical Review Materials 5(10), 2021

DOI: 10.1103/PhysRevMaterials.5.103801
Download bibtex here
License
calphy is published and distributed under the Academic Software Licence v1.0 (ASL),
a reciprocal licence whose core terms match the GNU GPLv2 but which permits
academic non-commercial use only. It is an available-source, not an open-source,
licence. See LICENSE for the full terms.
If you intend to use calphy commercially, you need a separate commercial licence.
Please contact sarath.menon@ruhr-uni-bochum.de to enquire about commercial use rights.
Releases up to and including 2.0.1 were distributed under a split ASL / BSD-3-Clause
licence (and earlier releases under the GNU GPL). Those grants continue to apply to
the versions they were published with; from 2.1.0 onwards calphy is ASL only.
Note that calphy drives LAMMPS, which is licensed
separately under the GNU GPLv2. calphy does not include LAMMPS.
Anaconda-Server Badge
PyPI version
About
A Python library and command line interface for automated free energy calculations
Topics
free-energyfree-energy-calculationsinteratomic-potentialslammpsmolecular-dynamicsthermodynamic-calculations
Resources
Readme
License
Contributing
Contributing
Activity
Custom properties
Stars
94 stars
Watchers
3 watching
Forks
35 forks
Report repository
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, 'i');
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})();
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var __m = "youtube.com";
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calphy
calphy(pronounced cal-phee) is a Python library and command line tool for calculation of free energies. It uses LAMMPS as the molecular dynamics driver to enable calculation of free energies using thermodynamic integration in a completely automated and efficient manner. The various methods that calphy can perform are:
Calphy works with all interatomic potentials implemented in LAMMPS and can obtain reliable results with low error bars in as low as 50 ps of simulation time with less than 3000 atoms. More information about the methods in calphy can be found in the associated publication.
Installation, examples and documentation
  • Read the calphy installation instructions and documentation including examples here.
  • For a description of the methods and algorithms implemented in calphy, please see the associated publication.
  • For a set of examples presented in the calphy publication, please see here.
Citing calphy
If you find calphy useful, please consider citing:

Menon, Sarath, Yury Lysogorskiy, Jutta Rogal, and Ralf Drautz.
“Automated Free Energy Calculation from Atomistic Simulations.”
Physical Review Materials 5(10), 2021

DOI: 10.1103/PhysRevMaterials.5.103801
Download bibtex here
License
calphy is published and distributed under the Academic Software Licence v1.0 (ASL),
a reciprocal licence whose core terms match the GNU GPLv2 but which permits
academic non-commercial use only. It is an available-source, not an open-source,
licence. See LICENSE for the full terms.
If you intend to use calphy commercially, you need a separate commercial licence.
Please contact sarath.menon@ruhr-uni-bochum.de to enquire about commercial use rights.
Releases up to and including 2.0.1 were distributed under a split ASL / BSD-3-Clause
licence (and earlier releases under the GNU GPL). Those grants continue to apply to
the versions they were published with; from 2.1.0 onwards calphy is ASL only.
Note that calphy drives LAMMPS, which is licensed
separately under the GNU GPLv2. calphy does not include LAMMPS.
Anaconda-Server Badge
PyPI version
About
A Python library and command line interface for automated free energy calculations
Topics
free-energyfree-energy-calculationsinteratomic-potentialslammpsmolecular-dynamicsthermodynamic-calculations
Resources
Readme
License
Contributing
Contributing
Activity
Custom properties
Stars
94 stars
Watchers
3 watching
Forks
35 forks
Report repository
Releases
Packages
Used by
Contributors
Languages

, 'i');
if (__m === '*' || __re.test(location.href)) {
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calphy
calphy(pronounced cal-phee) is a Python library and command line tool for calculation of free energies. It uses LAMMPS as the molecular dynamics driver to enable calculation of free energies using thermodynamic integration in a completely automated and efficient manner. The various methods that calphy can perform are:
Calphy works with all interatomic potentials implemented in LAMMPS and can obtain reliable results with low error bars in as low as 50 ps of simulation time with less than 3000 atoms. More information about the methods in calphy can be found in the associated publication.
Installation, examples and documentation
  • Read the calphy installation instructions and documentation including examples here.
  • For a description of the methods and algorithms implemented in calphy, please see the associated publication.
  • For a set of examples presented in the calphy publication, please see here.
Citing calphy
If you find calphy useful, please consider citing:

Menon, Sarath, Yury Lysogorskiy, Jutta Rogal, and Ralf Drautz.
“Automated Free Energy Calculation from Atomistic Simulations.”
Physical Review Materials 5(10), 2021

DOI: 10.1103/PhysRevMaterials.5.103801
Download bibtex here
License
calphy is published and distributed under the Academic Software Licence v1.0 (ASL),
a reciprocal licence whose core terms match the GNU GPLv2 but which permits
academic non-commercial use only. It is an available-source, not an open-source,
licence. See LICENSE for the full terms.
If you intend to use calphy commercially, you need a separate commercial licence.
Please contact sarath.menon@ruhr-uni-bochum.de to enquire about commercial use rights.
Releases up to and including 2.0.1 were distributed under a split ASL / BSD-3-Clause
licence (and earlier releases under the GNU GPL). Those grants continue to apply to
the versions they were published with; from 2.1.0 onwards calphy is ASL only.
Note that calphy drives LAMMPS, which is licensed
separately under the GNU GPLv2. calphy does not include LAMMPS.
Anaconda-Server Badge
PyPI version
About
A Python library and command line interface for automated free energy calculations
Topics
free-energyfree-energy-calculationsinteratomic-potentialslammpsmolecular-dynamicsthermodynamic-calculations
Resources
Readme
License
Contributing
Contributing
Activity
Custom properties
Stars
94 stars
Watchers
3 watching
Forks
35 forks
Report repository
Releases
Packages
Used by
Contributors
Languages

, 'i');
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calphy
calphy(pronounced cal-phee) is a Python library and command line tool for calculation of free energies. It uses LAMMPS as the molecular dynamics driver to enable calculation of free energies using thermodynamic integration in a completely automated and efficient manner. The various methods that calphy can perform are:
Calphy works with all interatomic potentials implemented in LAMMPS and can obtain reliable results with low error bars in as low as 50 ps of simulation time with less than 3000 atoms. More information about the methods in calphy can be found in the associated publication.
Installation, examples and documentation
  • Read the calphy installation instructions and documentation including examples here.
  • For a description of the methods and algorithms implemented in calphy, please see the associated publication.
  • For a set of examples presented in the calphy publication, please see here.
Citing calphy
If you find calphy useful, please consider citing:

Menon, Sarath, Yury Lysogorskiy, Jutta Rogal, and Ralf Drautz.
“Automated Free Energy Calculation from Atomistic Simulations.”
Physical Review Materials 5(10), 2021

DOI: 10.1103/PhysRevMaterials.5.103801
Download bibtex here
License
calphy is published and distributed under the Academic Software Licence v1.0 (ASL),
a reciprocal licence whose core terms match the GNU GPLv2 but which permits
academic non-commercial use only. It is an available-source, not an open-source,
licence. See LICENSE for the full terms.
If you intend to use calphy commercially, you need a separate commercial licence.
Please contact sarath.menon@ruhr-uni-bochum.de to enquire about commercial use rights.
Releases up to and including 2.0.1 were distributed under a split ASL / BSD-3-Clause
licence (and earlier releases under the GNU GPL). Those grants continue to apply to
the versions they were published with; from 2.1.0 onwards calphy is ASL only.
Note that calphy drives LAMMPS, which is licensed
separately under the GNU GPLv2. calphy does not include LAMMPS.
Anaconda-Server Badge
PyPI version
About
A Python library and command line interface for automated free energy calculations
Topics
free-energyfree-energy-calculationsinteratomic-potentialslammpsmolecular-dynamicsthermodynamic-calculations
Resources
Readme
License
Contributing
Contributing
Activity
Custom properties
Stars
94 stars
Watchers
3 watching
Forks
35 forks
Report repository
Releases
Packages
Used by
Contributors
Languages

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calphy
calphy(pronounced cal-phee) is a Python library and command line tool for calculation of free energies. It uses LAMMPS as the molecular dynamics driver to enable calculation of free energies using thermodynamic integration in a completely automated and efficient manner. The various methods that calphy can perform are:
Calphy works with all interatomic potentials implemented in LAMMPS and can obtain reliable results with low error bars in as low as 50 ps of simulation time with less than 3000 atoms. More information about the methods in calphy can be found in the associated publication.
Installation, examples and documentation
  • Read the calphy installation instructions and documentation including examples here.
  • For a description of the methods and algorithms implemented in calphy, please see the associated publication.
  • For a set of examples presented in the calphy publication, please see here.
Citing calphy
If you find calphy useful, please consider citing:

Menon, Sarath, Yury Lysogorskiy, Jutta Rogal, and Ralf Drautz.
“Automated Free Energy Calculation from Atomistic Simulations.”
Physical Review Materials 5(10), 2021

DOI: 10.1103/PhysRevMaterials.5.103801
Download bibtex here
License
calphy is published and distributed under the Academic Software Licence v1.0 (ASL),
a reciprocal licence whose core terms match the GNU GPLv2 but which permits
academic non-commercial use only. It is an available-source, not an open-source,
licence. See LICENSE for the full terms.
If you intend to use calphy commercially, you need a separate commercial licence.
Please contact sarath.menon@ruhr-uni-bochum.de to enquire about commercial use rights.
Releases up to and including 2.0.1 were distributed under a split ASL / BSD-3-Clause
licence (and earlier releases under the GNU GPL). Those grants continue to apply to
the versions they were published with; from 2.1.0 onwards calphy is ASL only.
Note that calphy drives LAMMPS, which is licensed
separately under the GNU GPLv2. calphy does not include LAMMPS.
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A Python library and command line interface for automated free energy calculations
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free-energyfree-energy-calculationsinteratomic-potentialslammpsmolecular-dynamicsthermodynamic-calculations
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