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metalloenzymes
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Update README.md
#33
jasmin-guven
closed
5 months ago
0
Afe equil
#32
jasmin-guven
closed
5 months ago
0
Update README.md
#31
jasmin-guven
closed
5 months ago
0
Md
#30
jasmin-guven
closed
6 months ago
0
Analysis and plots
#29
jasmin-guven
closed
6 months ago
0
add option to remove restraints, e.g. for uaff
#28
jasmin-guven
closed
7 months ago
0
Equil
#27
jasmin-guven
closed
7 months ago
0
Fix restraints
#26
jasmin-guven
closed
7 months ago
1
fix sander.mpi run
#25
jasmin-guven
closed
7 months ago
0
run sander.MPI if equilibration raises small box error
#24
jasmin-guven
closed
7 months ago
0
Fix restraints
#23
jasmin-guven
closed
7 months ago
0
Somd options
#22
jasmin-guven
closed
7 months ago
0
Md
#21
jasmin-guven
closed
7 months ago
0
Analysis
#20
jasmin-guven
closed
7 months ago
0
Amber solvate
#19
jasmin-guven
closed
7 months ago
0
Extra edges
#18
jasmin-guven
closed
8 months ago
0
fix path given to create_directories
#17
jasmin-guven
closed
8 months ago
0
prepare.py cannot create engine repeat directories
#16
jasmin-guven
closed
8 months ago
0
Model0
#15
jasmin-guven
closed
8 months ago
0
TODO: fix `slurm_meze.sh` variables and file inputs
#14
jasmin-guven
opened
1 year ago
0
12 multiprocessing breaks solvation
#13
jasmin-guven
closed
1 year ago
0
Multiprocessing breaks solvation
#12
jasmin-guven
closed
1 year ago
0
TODO: file paths
#11
jasmin-guven
opened
1 year ago
0
TODO: Add checkpoint file for Gromacs equilibration
#10
jasmin-guven
closed
1 year ago
1
TODO: water files
#9
jasmin-guven
opened
1 year ago
0
TODO: Documentation
#8
jasmin-guven
opened
1 year ago
0
TODO: SLURM
#7
jasmin-guven
opened
1 year ago
0
clean up repo
#6
jasmin-guven
closed
1 year ago
0
Fix charge
#5
jasmin-guven
closed
1 year ago
0
Fix charge
#4
jasmin-guven
closed
1 year ago
0
Equilibration
#3
jasmin-guven
closed
1 year ago
0
fixed problems with ligand minimisation
#2
jasmin-guven
closed
1 year ago
0
LOMAP generates two different perturbation networks for the same setr of ligands
#1
jasmin-guven
closed
1 year ago
2