A warning appears when I use the files produced by crest's nanoreactor.
crest version 3.0.1, Mon Jun 3 15:34:23 UTC 2024, commit (fb4d7cd) compiled by 'runner@fv-az567-521'
xtb version 6.7.0 (2d55ea9) compiled by 'runner@fv-az666-882' on 2024-06-20
########################################################################
[WARNING] Please study the warnings concerning your input carefully
-1- set_rdsetbl: Set-blocks will become obsolete in xtb 6.0 and newer
########################################################################
Hi...
A warning appears when I use the files produced by crest's nanoreactor.
crest version 3.0.1, Mon Jun 3 15:34:23 UTC 2024, commit (fb4d7cd) compiled by 'runner@fv-az567-521' xtb version 6.7.0 (2d55ea9) compiled by 'runner@fv-az666-882' on 2024-06-20
To Reproduce You can reproduce it by going to the crest's website: (example for benzene dimer). https://crest-lab.github.io/crest-docs/page/examples/utilities/utils_6.html
crest struc.xyz --verbose --reactor --genpot 7.5 --genmtd 10 > crest-output-1.out
xtb struc.xyz --verbose --gfn 2 --md --input rcontrol > xtb-output.out
crest struc.xyz --verbose --reactor --fragopt > crest-output-2.out
xtb show the following warning:
######################################################################## [WARNING] Please study the warnings concerning your input carefully -1- set_rdsetbl: Set-blocks will become obsolete in xtb 6.0 and newer ########################################################################
nanoreactor-warning.zip