A library for analyzing potential energy surfaces (PESs) and using the resulting PES descriptors for constructing forcefield parameters.
GNU Lesser General Public License v3.0
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Raise an exception/warning if the initial molecular charge is non-integer #157
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BvB93 closed 3 years ago
Auto-FOX currently keeps the molecular charge constant w.r.t. the input parameters, but does not check if the initial charge is actually integer.