Issues
- 1
DP4 analysis using NMR descriptor file fails
#79 opened by PeteGierth - 0
Can explain proper working such as specific file working or algorithm used in it
#91 opened by prathamesh-24 - 1
SyntaxError: invalid syntax
#89 opened by jintianyun56 - 0
qml
#88 opened by jintianyun56 - 0
some wrong during running DP5
#87 opened by 1lingxi1296 - 0
Rescale_DP5 error
#86 opened by spectroscop - 0
Can't Processing Proton Spectrum
#85 opened by AmonB - 1
SMARTS Parse Error
#65 opened by BioGavin - 0
What does 'total_params' represent?
#78 opened by mertyrdkl - 0
- 1
Proton_processing.py problem
#76 opened by xhliu7 - 0
- 0
only carbon spectrum
#73 opened by jkyan007 - 1
- 1
AttributeError: 'str' object has no attribute 'decode'. Did you mean: 'encode'?
#71 opened by vas2201 - 1
PyDP4_GUI Running failed : subprocess.CalledProcessError: Command '/utilities/sdconvert -isd *.sdf -omae *.mae' returned non-zero exit status 127.
#70 opened by quochung2310 - 2
- 3
- 2
- 1
subprocess.CalledProcessError: Command '/utilities/sdconvert -isd /home/xu/Desktop/AT1_1.sdf -omae /home/xu/Desktop/AT1_1.mae' returned non-zero exit status 127.
#62 opened by vvvvike - 1
- 7
sdf2tinkerxyz on large molecules
#44 opened by zjp - 1
- 1
- 2
Implementation request: MOPAC as DFT program?
#58 opened by flatstik - 0
- 7
- 4
Tinker error for ethylbenzene
#59 opened by flatstik - 15
Problem while running Tinker
#57 opened by flatstik - 7
Error during calculating DP5 probabilities
#54 opened by whe280 - 1
nwchem on multiple processors
#47 opened by wsmts - 1
thinker hang out long time
#51 opened by letitbezh - 3
Problem with running Macromodel
#56 opened by flatstik - 1
PyDP4: "no jobs to run"
#55 opened by cfares - 1
qml module not found
#52 opened by Alexander-Qi - 2
Freeze on Tinker
#36 opened by zjp - 8
not working with example data
#50 opened by RonghuiZhou - 16
- 18
- 1
sdf2tinkerxyz Error
#45 opened by gkxiao - 9
openbabel fail
#46 opened by gkxiao - 1
DP4-AI on Computational Clusters
#43 opened by zjp - 1
calculating 1H J-coupling constants
#42 opened by danny305 - 6
NWChem.py line 242 typo - Populating NMROutputFiles instead of OptOutputFiles.
#40 opened by danny305 - 2
- 1
subprocess.CalledProcessError: Command '/root/opt/gaussian/g16/g16 < ./spectrum/struct/S-3dstructure1ginp001.com > ./spectrum/struct/S-3dstructure1ginp001.out' returned non-zero exit status 2.
#30 opened by WeiYongqiang55 - 3
nwchem error
#32 opened by BioPyth - 7
- 1
- 2
FileNotFoundError: [Errno 2] No such file or directory: './spectrum/struct/S-3dstructure1ginp001.com'
#29 opened by WeiYongqiang55