KristapsE
commented
3 years ago Are you using command line or the GUI?
Do you have TINKER installed on your system? The workflow was not able to find settings.cfg file. Once you have installled TINKER and Gaussian or NWChem, you should modifythe settings.sample file to provide the paths to these executables, and rename the file to settings.cfg. Otherwise the workflow will be unable to find TINKER executables.
Does the IP4_1.tout contain anything or is it empty?
Finally, how fresh is your DP4-AI download? We fixed one TINKER problem in the latest update about 2 weeks ago, so it is recommended to download it again.
(base) founder@ubuntu:~/IP4$ python ../DP4-AI-master/PyDP4.py -s chloroform -w gmns -m t -f mmff IP4_.sdf NMR_folder
PyDP4 script, integrating Tinker/MacroModel, Gaussian/NWChem and DP4 v1.0
Copyright (c) 2015-2019 Kristaps Ermanis, Alexander Howarth, Jonathan M. Goodman Distributed under MIT license
settings.cfg is missing! ['IP4_.sdf'] NMR_folder NMR_path /home/founder/IP4/NMRfolder Current working directory: /home/founder/IP4 Initial input files: ['IP4.sdf'] NMR file: [PosixPath('/home/founder/IP4/NMR_folder/Carbon'), PosixPath('/home/founder/IP4/NMR_folder/Proton')] Workflow: gmns
Generating diastereomers... Getting inchi from file IP4.sdf Getting inchi from file IP4.sdf Number of diastereomers to be generated: 2 Isomer 0 inchi = InChI=1S/C6H10O/c1-5-3-2-4-6(5)7/h2-3,5-7H,4H2,1H3/t5-,6-/m0/s1/f/ Isomer 1 inchi = InChI=1S/C6H10O/c1-5-3-2-4-6(5)7/h2-3,5-7H,4H2,1H3/t5-,6+/m0/s1/f/ Generated input files: ['IP4_1', 'IP4_2']
Assuming all computations are done? ... False Using preexisting DFT data? ... False Performing conformational search using Tinker
Setting up Tinker files... Tinker input for IP4_1 prepared. Tinker input for IP4_2 prepared.
Running Tinker... /home/founder/DP4-AI-master/bin/scan IP4_1 0 10 20 0.00001 | tee ./IP4_1.tout
I have spent a lot of time in scan, something wrong in my environment ,what can i fix it. Thanks