Data provided by National Institute of Standards and Technology
This is a python package to perform thermodynamic extrapolation andinterpolation of observables calculated from molecular simulations. This allowsfor more efficient use of simulation data for calculating how observables changewith simulation conditions, including temperature, density, pressure, chemicalpotential, or force field parameters.
About this Dataset
Updated: 2024-02-22
Metadata Last Updated:
2023-04-06 00:00:00
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statistical mechanics
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| Title | `thermoextrap`: Thermodynamic Extrapolation/Interpolation Library |
|---|---|
| Description | This is a python package to perform thermodynamic extrapolation andinterpolation of observables calculated from molecular simulations. This allowsfor more efficient use of simulation data for calculating how observables changewith simulation conditions, including temperature, density, pressure, chemicalpotential, or force field parameters. |
| Modified | 2023-04-06 00:00:00 |
| Publisher Name | National Institute of Standards and Technology |
| Contact | mailto:[email protected] |
| Keywords | Statistical mechanics , python package , thermodynamics , molecular simulation |
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"title": "`thermoextrap`: Thermodynamic Extrapolation\/Interpolation Library",
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"theme": [
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