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protocaller
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ProtoCaller
Full automation of relative protein-ligand binding free energy calculations in GROMACS
http://protocaller.readthedocs.io
GNU General Public License v3.0
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running error
#43
chaoyangma24
opened
1 year ago
0
Installing error
#42
chaoyangma24
opened
1 year ago
0
Not all chains are contained in the FASTA sequence
#41
kexul
opened
3 years ago
0
Visualization
#40
kexul
closed
8 months ago
0
tleap failed for protein
#39
kexul
opened
3 years ago
2
Invalid file format for file
#38
kexul
closed
3 years ago
2
minimise not take effect when protonated was set to True
#37
kexul
closed
3 years ago
2
Error while calling command 'antechamber'
#36
kexul
closed
3 years ago
1
Explicit valence for atom # 37 C greater than permitted
#35
kexul
closed
3 years ago
5
Molecule ID not found
#34
kexul
closed
3 years ago
1
Select chain from polymer
#33
kexul
closed
3 years ago
5
How to restore ligand from parametrised file?
#32
kexul
closed
3 years ago
2
Memory usage constantly growing with the number of perturbations.
#31
kexul
closed
3 years ago
6
How to supply a custom pdb file (without pdb id) for protein?
#30
kexul
closed
3 years ago
2
H bond constraint
#29
kexul
closed
3 years ago
1
Can I supply a ligand coordinate file as input?
#28
xiki-tempula
closed
3 years ago
1
LINCS warning and structure clash
#27
kexul
closed
3 years ago
7
An input file contains a line longer than 4095 characters
#26
kexul
closed
3 years ago
4
The merge has opened/closed a ring
#25
kexul
closed
3 years ago
12
Can I use ProtoCaller in protein-protein system?
#24
meetxinzhang
closed
3 years ago
4
docking based pipeline
#23
kexul
closed
8 months ago
0
Abnormal memory usage in protocaller
#22
kexul
closed
3 years ago
13
Version update with new updated conda dependencies
#21
tsenapathi
closed
3 years ago
5
ValueError: could not convert string to float
#20
kexul
closed
3 years ago
4
Update Examples.DHFR.rst ***NO_CI***
#19
kexul
closed
3 years ago
0
ValueError: The number of FASTA sequences does not match the number of chains
#18
kexul
closed
3 years ago
3
Low GPU utilization with default protocol.
#17
kexul
closed
3 years ago
1
The '-multi' parameter has been removed in the 2020 version of gromacs.
#16
kexul
closed
3 years ago
1
Should there be a progress bar?
#15
kexul
closed
3 years ago
1
Performing Free Energy Calculations failed
#14
kexul
closed
3 years ago
2
BioSimSpace module cannot be imoprted in 1.1.2
#13
kexul
closed
3 years ago
3
PDBBank update and pypdb update
#12
kexul
closed
3 years ago
2
error: unrecognized arguments: - q u i e t
#11
HCl0906
closed
4 years ago
7
Parametrisation without morphs
#10
haroldgrosjean
closed
4 years ago
1
How to specify GPU ID ?
#9
niko97320
closed
4 years ago
2
ImportError: libnetcdf.so.13
#8
niko97320
closed
4 years ago
2
ions.mdp missing
#7
niko97320
closed
4 years ago
2
Hydration free energy example request
#6
kexul
closed
4 years ago
2
Modified Sialyltransferase example
#5
tsenapathi
closed
4 years ago
1
Revert "Adding a travis.yml for tests"
#4
msuruzhon
closed
4 years ago
0
Feature mac
#3
msuruzhon
closed
4 years ago
0
Getting in to flake8 format
#2
tsenapathi
closed
4 years ago
3
Adding a travis.yml for tests
#1
tsenapathi
closed
5 years ago
0