grimme-lab / CENSO

CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles
https://xtb-docs.readthedocs.io/en/latest/CENSO_docs/censo.html
GNU General Public License v3.0
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symmetry in G_mRRHO #10

Closed fabothch closed 3 years ago

fabothch commented 3 years ago

• better time printout, which also includes restarts • symmetry in the G_mRRHO contribution is always detected, but its contribution to S_rot can be switched on and off by CENSO -consider_sym without the need to recalculate • if new censorc remote configuration files are created and an existing .censorc is found the program paths can be copied to the new censorc • printout of OR data to file • printout of NMR data to file • new option to creat a censo.inp file from all settings set by command line • SASA grid for ALPB and GBSA increased