Improvements in objectives.energy - Githubissues

insilichem / gaudi

GaudiMM: A modular optimization platform for molecular design

http://gaudi.readthedocs.io

GNU Lesser General Public License v3.0

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Improvements in objectives.energy #6

Closed jaimergp closed 2 months ago

jaimergp commented 5 years ago

[x] Add PRMTOP support
[x] Allow .createSystem() configuration
[x] Draft support for energy minimization in situ