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Include single point energies calculations from LAMMPS or other MD code as unit tests #117

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emarinri opened this issue May 31, 2022 · 0 comments
Open

Include single point energies calculations from LAMMPS or other MD code as unit tests #117

emarinri opened this issue May 31, 2022 · 0 comments
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Is your feature request related to a problem? Please describe.

We could include single point energy calculations for simple systems such as bulk methane, ethanol, water, benzene from LAMMPS as unit tests in Cassandra. This would test the integration of several energy subroutines, such as those that compute intra- and intermolecular interactions, tail corrections, long-range electrostatics, etc.
@emarinri emarinri self-assigned this May 31, 2022
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