Published August 22, 2023 | Version v1
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Supplementary material for: A semiempirical method optimized for modeling proteins

  • 1. Stewart Computational Chemistry

Description

Archival copy of the supplementary material to a recent journal article, "A semiempirical method optimized for modeling proteins"[DOI:10.1007/s00894-023-05695-1] in the Journal of Molecular Modeling. This material provides details for fitting the PM6-ORG semiempirical model that will be available in the next release of the MOPAC program, including all training data, input files, and software involved in the fitting process. Please see the contained HTML-based table of contents for further details.

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PM6-ORG.zip

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