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MatthijsHak
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MetalDock
Dock organometallic compounds to proteins/DNA/biomolecules
MIT License
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ASE/ORCA connection issue
#38
LLayug
opened
1 month ago
2
SCF convergence issue
#37
chuochen
opened
1 month ago
7
Problem in executing the example file only.
#36
DCB0I
opened
1 month ago
17
MetalDock Installation Problem in windows
#35
arkalaha2001
opened
2 months ago
1
Error: No Orca Configuration
#34
Stefano-DFT
closed
2 months ago
9
UnboundLocalError: local variable 'branch_id' referenced before assignment
#33
rjrich
closed
2 months ago
2
Error When Adding and Optimizing H-atoms
#32
rjrich
closed
2 months ago
1
Update prepare_dock.py
#31
MatthijsHak
closed
3 months ago
0
Gaussian 16 Linux Error
#30
rjrich
closed
3 months ago
1
MetalDock -- Documentation Apparent Errors
#29
rjrich
closed
3 months ago
1
MetalDock Setup -- ORCA (Linux)
#28
rjrich
closed
3 months ago
1
MetalDock Setup -- Gaussian16 Linux
#27
rjrich
closed
3 months ago
1
Update input_parameters.md
#26
MatthijsHak
closed
4 months ago
0
CM5 charge calculation
#25
Saem5075
closed
3 months ago
1
MetalDock errors out during docking
#24
StefanIvanovIBBR
closed
4 months ago
3
MC optimization fails
#23
StefanIvanovIBBR
opened
4 months ago
2
MetalDock run fails after geometry optimisation
#22
StefanIvanovIBBR
closed
4 months ago
3
Working on metaldock: Titanium atom
#21
Saem5075
closed
4 months ago
7
I ran into this problem
#20
Gary1113
closed
5 months ago
15
Installation failed in Ubuntu 22.04.4 (ImportError: No module named configparser)
#19
edhek007
closed
5 months ago
1
Request for example for structural data set
#18
Vannajan
closed
6 months ago
2
Update adf_input.ini
#17
MatthijsHak
closed
7 months ago
0
Requesting for PDB and .xyz files to try running MetalDock on my own
#16
yipy0005
closed
7 months ago
3
Problem after the single point energy calculation by orca
#15
palapurba
closed
7 months ago
4
Changed old python2 lower() funciton atomTypes.py
#14
MatthijsHak
closed
8 months ago
0
Update README.md
#13
MatthijsHak
closed
9 months ago
0
Update installation.md
#12
MatthijsHak
closed
9 months ago
0
Issues: Nitrogen with 4 binding groups and the pdbqt generation of DNA
#11
Johnson7L
closed
8 months ago
1
Issues when dealing with 6tvl.pdb and 5dnm.pdb
#10
Johnson7L
closed
10 months ago
0
Monte Carlo Running Issue
#9
Johnson7L
closed
10 months ago
1
Single Point Issue
#8
Johnson7L
closed
10 months ago
2
Update installation.md
#7
MatthijsHak
closed
10 months ago
0
Update metaldock
#6
MatthijsHak
closed
10 months ago
0
Update .readthedocs.yaml
#5
MatthijsHak
closed
10 months ago
0
Update installation.md
#4
MatthijsHak
closed
10 months ago
0
Installation issue
#3
corentinldwg
opened
10 months ago
3
Docking issue
#2
Johnson7L
closed
10 months ago
12
Running Error: empty ligand_c.xyz
#1
Johnson7L
closed
10 months ago
0