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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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Make sure DATA_PATH is always a pathlib.Path
#549
pckroon
closed
9 months ago
0
Use MDTraj dssp
#547
pckroon
closed
7 months ago
3
Replace deprecated pkg_resources with new importlib
#546
pckroon
closed
9 months ago
0
Documentation
#545
pckroon
closed
7 months ago
3
fix pdb box
#544
fgrunewald
closed
9 months ago
0
Networkx 3
#543
pckroon
closed
9 months ago
0
quick fix doc
#542
fgrunewald
closed
10 months ago
0
test sphinx version
#541
fgrunewald
closed
10 months ago
0
Building Docs Fails
#540
fgrunewald
closed
9 months ago
6
The sequence length does not match the number of residues
#538
DoubleSheep2
opened
10 months ago
7
add box attribute to molecule and propagate from pdb parser
#537
fgrunewald
closed
10 months ago
3
Add support for oxDNA file parsing
#536
jan-stevens
opened
10 months ago
0
martinize2 fails to detect newly parameterizing residues
#535
mdsptnlip
closed
3 months ago
12
Enhancement: Leave structural ions in file
#534
KasperBuskPedersen
opened
11 months ago
6
System builder for 100 chains - comment line too long for grompp
#533
kesavanekambaram
opened
11 months ago
14
small lint
#532
fgrunewald
closed
11 months ago
3
Modifications Missing
#531
fgrunewald
opened
11 months ago
0
Generating ITP file for use with create_goVirt.py
#530
yummy-hat
opened
1 year ago
5
add modifications for all protonation states
#529
fgrunewald
closed
11 months ago
12
Exclusions cannot have meta
#527
fgrunewald
opened
1 year ago
1
Update aminoacids.ff
#526
fgrunewald
closed
1 year ago
7
redundant link in martini3001
#525
fgrunewald
closed
1 year ago
9
Fix a typo in pdb.py that causes DSSP to fail
#524
juminlee
closed
1 year ago
2
Issue with odd python version leading to this error
#523
WillPPK
opened
1 year ago
7
Enhancement: Use MDTraj DSSP
#522
KasperBuskPedersen
closed
7 months ago
5
DNA is not implemented yet?
#521
songyongshun
opened
1 year ago
2
do not sort when Go
#520
fgrunewald
closed
1 year ago
1
Go Virtual Sites in incorrect order
#519
fgrunewald
closed
1 year ago
3
Issue with numbering of Go Virtual sites
#518
Raul-araya-secchi
closed
1 year ago
8
[VIPR] Parser for [ meta ] information
#517
Romumrn
closed
1 year ago
3
add boxes to parsers
#516
fgrunewald
closed
1 year ago
2
Update CI
#515
fgrunewald
closed
1 year ago
7
Update CI reporting
#514
fgrunewald
closed
1 year ago
0
Pytest CodeCov failure
#513
fgrunewald
closed
1 year ago
1
Nan coordinates of mutated residues
#512
KasperBuskPedersen
opened
1 year ago
1
Error when generate Martini topology and coordinates
#510
Clare-xiong
closed
1 year ago
5
Install on the cluster
#509
Clare-xiong
closed
1 year ago
1
No module named 'core'
#508
Clare-xiong
closed
1 year ago
2
[VIP] Bug fix and improvement in DSSP version check
#506
juminlee
closed
1 year ago
5
Bug: check DSSP version
#505
juminlee
closed
1 year ago
7
WARNING - unmapped-atom - Can't find modification mappings for the modifications ['HSD', 'N-ter'].
#504
wangwestlake
closed
1 year ago
4
Glycosylation
#502
KasperBuskPedersen
opened
1 year ago
1
Suggestion: "Mean field" histidine
#501
KasperBuskPedersen
closed
1 year ago
1
Amber mapping ignores hydrogen in BB
#498
fgrunewald
closed
1 year ago
2
elnedyn along with martini3
#497
dim-99
closed
1 year ago
2
How to protonate a GLU with martinize2 if the ff is set to martinize22?
#496
tnozturk
opened
1 year ago
1
add citation bib text to README
#494
fgrunewald
closed
1 year ago
1
Undo premature optimization in ff loglevel parser
#493
pckroon
closed
1 year ago
0
add arXiv badge
#492
fgrunewald
closed
1 year ago
0
check dssp version before running DSSP
#491
fgrunewald
closed
1 year ago
1
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