When I use tinker as conformational search engine, there are some wrong with sdf2tinkerxyz.
The command I used was:
PyDP4.py -w m -m t -f mmff ANPN-D-4-60 Carbon_NMR
==========================
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 read from settings.cfg:
TinkerPath: /home/cloudam/software/tinker
GausPath: g16
['ANPN-D-4-60']
Carbon_NMR
NMR_path
/home/cloudam/work/dp4/tinker/Carbon_NMR
Current working directory: /home/cloudam/work/dp4/tinker
Initial input files: ['ANPN-D-4-60']
NMR file: [PosixPath('/home/cloudam/work/dp4/tinker/Carbon_NMR/uxnmr_1.par')]
Workflow: m
Generated input files: ['ANPN-D-4-60']
Assuming all computations are done? ... False
Using preexisting DFT data? ... False
Performing conformational search using Tinker
Setting up Tinker files...
/bin/sh: /home/cloudam/software/DP4-AI/sdf2tinkerxyz: /lib/ld-linux.so.2: bad ELF interpreter: No such file or directory
Traceback (most recent call last):
File "/home/cloudam/software/DP4-AI/PyDP4.py", line 718, in <module>
main(settings)
File "/home/cloudam/software/DP4-AI/PyDP4.py", line 206, in main
TinkerInputs = Tinker.SetupTinker(settings)
File "/home/cloudam/software/DP4-AI/Tinker.py", line 56, in SetupTinker
outp = subprocess.check_output(convinp + inpf + '.sdf', shell=True)
File "/home/cloudam/rdkit2020/lib/python3.6/subprocess.py", line 356, in check_output
**kwargs).stdout
File "/home/cloudam/rdkit2020/lib/python3.6/subprocess.py", line 438, in run
output=stdout, stderr=stderr)
subprocess.CalledProcessError: Command '/home/cloudam/software/DP4-AI/sdf2tinkerxyz -k /home/cloudam/software/DP4-AI/default.key <ANPN-D-4-60.sdf' returned non-zero exit status 126.
(/home/cloudam/rdkit2020) [cloudam@master tinker]$ /home/cloudam/software/DP4-AI/sdf2tinkerxyz -k /home/cloudam/software/DP4-AI/default.key <ANPN-D-4-60.sdf
-bash: /home/cloudam/software/DP4-AI/sdf2tinkerxyz: /lib/ld-linux.so.2: bad ELF interpreter: No such file or directory
Dear Developer,
When I use tinker as conformational search engine, there are some wrong with sdf2tinkerxyz.
The command I used was:
And then I type:
How can I fix it?
Thank you very much,
Gaokeng Xiao