maxscheurer pycontact issues

maxscheurer / pycontact

Analysis of non-covalent interactions in MD trajectories

https://pycontact.github.io/

GNU General Public License v3.0

51 stars 12 forks source link

issues

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how to export hydrophic inteactions and salt bridge between the pairs ?.

#100 vas2201 opened 2 weeks ago
0
Issue loading topology/trajectory - BCL Error

#99 almeida85 opened 8 months ago
0
'DistanceSelection' is not defined

#98 almeida85 closed 8 months ago
0
Error loading data/trp file to new for mdanalysis 0.20?

#97 FriederikeBiermann opened 10 months ago
6
MOduleNotFoundError: No module names 'MDAnalysis.core.Selection'

#96 walterssh opened 10 months ago
2
Error while loading data: Probably you specified an atom selection with 0 atoms or invalid input files

#95 MinYRx opened 1 year ago
0
segmention fault （core dumped）

#94 chenxiang999 opened 1 year ago
0
OMP: Warning #182

#93 hkzhang123 opened 1 year ago
1
functionality to write the contact data from job directly to file without GUI support

#92 barsur93 closed 1 year ago
2
Major refactoring and getting ready for conda-forge

#91 maxscheurer opened 1 year ago
0
Error, crash when trying to Accumulate Scores

#90 nbayhi closed 1 year ago
3
<< Trajectories from xTB package >>

#89 icamps opened 2 years ago
2
Atom selection error with gromacs trajectory

#88 Gsk468 opened 2 years ago
1
Error: No module named 'MDAnalysis.core.Selection'

#87 neginsafaei opened 2 years ago
4
VMD Control Panel error

#86 jomaldon opened 2 years ago
2
Edge Case in Definition of "Hydrogen Bond" vs "Other" Contact Type

#85 RMCrean opened 2 years ago
2
how to specify the atom selection (not error)

#84 tjrong123 opened 3 years ago
0
ModuleNotFoundError: No module named 'MDAnalysis.core.Selection'

#83 GLamprinidis closed 1 year ago
4
issue in aroundPatch.py regarding DistanceSelection

#82 k-guruprasad closed 1 year ago
1
No module named 'MDAnalysis.core.Selection when running pycontact

#81 PatSoto-BioPhys closed 3 years ago
9
Error while loading data

#80 Maxim-93 opened 3 years ago
2
Pycontont crashes very often

#79 shalinim17 closed 1 year ago
1
no module core select

#78 georopon closed 1 year ago
1
Questions about operational cores

#77 ErikZhang-9762 opened 3 years ago
0
Error loading gromacs output file

#76 ErikZhang-9762 closed 3 years ago
2
Export Side vs Main Chain Interaction Information to Text Files

#75 RMCrean opened 3 years ago
0
Export Side vs Main Chain Contact Information to Text File

#74 RMCrean opened 3 years ago
0
Alternatives for GROMACS output files

#73 fidelrmz opened 4 years ago
1
Unable to install

#72 zelsan closed 4 years ago
1
pycontact crashes when trying to write contact data to text file

#71 rabbitoh05 closed 4 years ago
4
Open .pdb trajectories

#70 loraleja closed 4 years ago
0
During instalation of Py contact in LinuxMint 2019.1 getting error. Installed all liberaries but still int installing.Plz help

#69 debanjansen48 closed 4 years ago
5
Hydrogen bonds not getting detected

#68 nidhijbatra opened 4 years ago
5
Not been able to install on Windows

#67 roshan2004 closed 4 years ago
1
Deposit newer version on pip

#66 maxscheurer closed 4 years ago
0
Why pycontact does not support newer version of MDAnalysis?

#65 roshan2004 closed 5 years ago
1
Running setup.py bdist_wheel for pycontact ... error

#64 pilgrim6 closed 5 years ago
12
typo in import in aroundPatch.py

#63 MSiggel closed 4 years ago
3
Tracking the distance change between contact residues of a heterodimer

#62 jrhaulung closed 4 years ago
1
Running into error with .runJob

#61 bvelasq closed 6 years ago
3
not running with python2 (dependency PyQt5.Widgets)

#60 j0kaso closed 6 years ago
4
Cannot load files on Pycontact

#59 rupeshagarwal closed 6 years ago
1
Refactoring main parts of the code

#58 maxscheurer opened 6 years ago
0
Facelift

#57 maxscheurer closed 6 years ago
0
update to MDAnalysis >= 0.17.0 (?)

#56 orbeckst closed 4 years ago
3
tpr/xtc support

#55 wrmartin closed 6 years ago
2
segmentation fault when starting pycontact

#54 jsarlouh closed 6 years ago
3
Gtk-ERROR

#53 roshan2004 closed 6 years ago
1
Exporting contact data from script

#52 RasmusFonseca opened 6 years ago
0
fixing bug from issue #50

#51 maxscheurer closed 6 years ago
0