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conda-forge / packages / atsim-potentials 0.4.1

Tools and python module to assist in tabulation of pair and EAM potentials for atomistic simulation.

copied from cf-staging / atsim-potentials

Installers

  • noarch v0.4.1

conda install

To install this package run one of the following:
conda install conda-forge::atsim-potentials

Description

Classical simulation codes typically contain a good selection of analytical forms for describing atomic interactions. Sometimes however, you may need to use a potential that is not directly supported by the code. Luckily, most simulation codes allow you to provide tabulated potentials in which energies and forces, for a range of interatomic separations, are pre-calculated and specified as rows within a text file. The atsim.potentials package provides python modules to make the specification and tabulation of pair- and many-body potentials straightforward and consistent.


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