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@fabothch fabothch released this 02 Jun 12:01
· 8 commits to master since this release
v2.0
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Learn about vigilant mode.

New in ENSO version 2.0:

  • added information on the rotamer numbers (degeneracies gi) which enter into the Boltzmann weighting (the degeneracies can be determined by crest in the version 2.10.1)
  • added GFN-FF for fast calculation of thermostatistical contributions to free energy or gbsa_gsolv as an additive solvation contribution (this requires xtb in the version 6.3.0 or above)
  • new default settings, it is therefore advised to update your global configuration file (.ensorc)
  • more functionals available for chemical shift calculation (including pre-calculated tabulated reference values) e.g. kt2, pbeh-3c, wb97x, dsd-blyp.
  • the temperature is provided to ANMR via the .anmrrc file
  • the final ensemble after Boltzmann weighting is written to the files populated-conf-part3_G.xyz and populated-conf-part3.xyz which are sorted by free energy and energy
  • during the ENSO run the files part1_energies.dat, part2_free_energies.dat and part3_free_energies.dat are written, for easier visualization of calculation results.
  • based on the file enso.json an only printout mode is introduced (./enso.py --printout), which produces the files partx_energies.dat while only reading data from enso.json (this does only work for ENSO versions >= 2.0)
  • for comparison of the solvation contributions, smd_gsolv has been introduced as additive solvation model, using the functional of geometry optimization used in part1 and/or part2
  • improved input handling

The plotting tool nmrplot.py is updated to version 1.1, and is now showing minor yticks and output into svg format.

ANMR in version 3.5.1 fixes read error of anmr_nucinfo, reads temperature from .anmrrc and uses degeneracy information for Boltzmann calculation.

Documentation will be provided soon.

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