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.
New in
ENSOversion 2.0:crestin the version 2.10.1)xtbin the version 6.3.0 or above)ANMRvia the .anmrrc fileThe plotting tool
nmrplot.pyis updated to version 1.1, and is now showing minor yticks and output into svg format.ANMRin 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.