CREST MSREACT with private one-line explicit CREGEN interface declaration.
bash read.sh; bash plot.sh
Private build on allocated CPU: bash build-private.sh; then bash submit.sh.
Native 5000K crude candidate scores are not 300K tight optimized reaction energies; neither are barriers/free energies/MS intensities. Endpoint input geometries in inputs are the actual selected molecular identities, independent of random product directory numbering in a new search.
