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marrink-lab
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vermouth-martinize
Describe and apply transformation on molecular structures and topologies
Apache License 2.0
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Install dssp=3.0 during CI
#489
pckroon
closed
1 year ago
3
Add correct zenodo DOI
#488
fgrunewald
closed
1 year ago
2
-nt flag not producing expected result
#487
csbrasnett
closed
1 year ago
2
Reading in header information from itp file
#486
csbrasnett
opened
1 year ago
3
Correct the version check in Molecule.remove_interaction
#484
pckroon
closed
1 year ago
2
Selectively removing interactions from molecule
#483
csbrasnett
closed
1 year ago
0
Change Default Force Constant
#480
fgrunewald
opened
1 year ago
0
Potential problem with "-el" flag
#479
MikkelDA
closed
1 year ago
2
Add charmm data for NCAP and CCAP mappings
#477
pckroon
closed
1 year ago
1
Proline termini mappings
#476
pckroon
closed
1 year ago
1
Update gh actions
#475
pckroon
closed
1 year ago
2
Add option to generate log entries from .ff files
#474
pckroon
closed
1 year ago
11
Update aminoacids.ff
#473
fgrunewald
closed
1 year ago
1
Problems with -nt -cter and -nter when Martinizing from Charmm36 to M3
#472
MikkelDA
closed
1 year ago
4
Problems with HSE, HSP and ASPP when Martinizing from Charmm36 to M3
#471
MikkelDA
opened
1 year ago
5
Add citation of M3 small molecules (address issue #468)
#470
ricalessandri
closed
1 year ago
2
Sort nodes to group residues
#469
pckroon
closed
1 year ago
4
Citations for Small Molecule DB missing
#468
fgrunewald
closed
1 year ago
0
Unable to combine criteria for elastic network selection
#467
pckroon
opened
1 year ago
0
problem during backmapping
#466
mmidhun97
closed
1 year ago
1
merge eunit and region flag
#465
fgrunewald
closed
1 year ago
4
problem with backmapp
#462
mangochiral
closed
1 year ago
1
martinize2: command not found
#461
mangochiral
closed
1 year ago
1
Comments
#460
fgrunewald
opened
1 year ago
3
Eunit flag Broken
#459
fgrunewald
closed
1 year ago
5
fix modifications
#458
fgrunewald
closed
1 year ago
0
Automatic Repair of missing PDB coordinates
#457
fgrunewald
opened
1 year ago
1
implement small molecule DB
#456
fgrunewald
closed
1 year ago
10
Skip EN generation for no-coordiantes
#455
fgrunewald
closed
1 year ago
0
Bug on Martinize2 on running python3.8 version
#454
mmidhun97
closed
1 year ago
7
Automatic Protonation States via PropKa
#453
fgrunewald
opened
1 year ago
3
Rubberband bond type is 1 instead of 6 in topology file
#452
compchemeric
closed
1 year ago
3
Proponation modifications mappings can't be found
#451
WangLiguo-kyrie
closed
1 year ago
7
Modification HSP in force field None is not a single connected component
#450
bwbai
opened
1 year ago
1
fix block name HSD
#449
fgrunewald
closed
1 year ago
0
reisdue name for charmm HSD incorrect
#448
fgrunewald
closed
1 year ago
0
mapping file mayhem
#447
fgrunewald
opened
1 year ago
5
slow subgraph
#446
fgrunewald
opened
1 year ago
7
Martinize2 command not found
#445
KamolratS
closed
1 year ago
0
implement resid handling
#444
fgrunewald
closed
1 year ago
11
Fix/links dict
#443
fgrunewald
opened
2 years ago
5
add draft for ff-output
#442
fgrunewald
opened
2 years ago
2
modifications make edges in blocks
#441
fgrunewald
opened
2 years ago
3
Fix/424
#440
pckroon
closed
2 years ago
12
CG modification mappings cannot remove beads
#439
pckroon
closed
2 years ago
0
Remove redistributed KDTree, and make scipy a hard requirement
#438
pckroon
closed
2 years ago
0
test_redistributed_kdtree is flaking
#437
pckroon
closed
2 years ago
2
Fix/432 by making sure modifications are connected components
#436
pckroon
closed
2 years ago
0
Writers and parsers should accept file handles rather than path.
#435
pckroon
opened
2 years ago
0
Fix write_pdb to always define open
#434
pckroon
closed
2 years ago
2
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