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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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Autogenerate modification auto-mappings
#604
pckroon
opened
1 week ago
4
-govs-include no longer present?
#603
BartBruininks
closed
2 weeks ago
2
fix error raising for mod not found
#602
csbrasnett
closed
1 week ago
0
isomorphism propagation
#601
csbrasnett
opened
3 weeks ago
3
interaction removal
#599
csbrasnett
closed
1 month ago
3
Atomtype Q5 not found error -Go model simulation
#598
Asharuthra
closed
1 month ago
2
External EN bonds itp
#596
csbrasnett
opened
1 month ago
2
Issue 584
#595
pckroon
opened
1 month ago
0
Corse graining lipids molecules and ions
#594
Senweiuoa
opened
2 months ago
3
Idp go
#593
csbrasnett
closed
1 month ago
8
Error While Martinizing "AssertionError"
#592
Harshitasahni
opened
2 months ago
1
Idp bugfix
#591
csbrasnett
closed
2 months ago
0
GO IDP bugfix
#590
csbrasnett
closed
2 months ago
3
Lazy merge
#589
csbrasnett
closed
2 months ago
2
martinize2 command not found error:after adding the full path in bashrc
#588
Asharuthra
closed
2 months ago
2
Lazy merging?
#587
csbrasnett
closed
2 months ago
1
Every Job Ran for Martinize2 is Killed/No Residues Recognized
#586
zamydm
closed
1 month ago
9
Expose Go model `backbone` and `atomname` in `add_virtual_sites`
#585
Lp0lp
opened
2 months ago
1
Replace entire link instead of potential by potential
#584
Lp0lp
opened
2 months ago
3
Fix #558 by inverting the link logic generating charged backbone charge dummy exclusions for polarizable forcefields
#583
pckroon
closed
2 months ago
0
Doc new
#582
fgrunewald
closed
3 months ago
2
Fix 580
#581
fgrunewald
closed
3 months ago
0
Slient dropping of edge attributes
#580
fgrunewald
closed
3 months ago
1
Martini 2.2 topologies for alpha-helical peptides _with uncharged termini_ are incorrect
#578
Ladme
closed
3 months ago
2
Windows issues
#577
pckroon
opened
3 months ago
0
SEQRES parsing
#576
csbrasnett
opened
4 months ago
1
Coarse Grain a basic All-Atom structure of Polystyrene
#574
pranoy-ray
closed
4 months ago
0
Issue with new MDTraj -dssp flag
#573
KasperBuskPedersen
closed
4 months ago
3
Flank the wildcard SecStruct sequence with dots
#572
pckroon
closed
3 months ago
2
Log a helpful message when an element is not present in the ATOM_MASS dict
#571
pckroon
closed
5 months ago
1
parameterizing ATP and MG+
#570
Nancyarvin
closed
5 months ago
9
BB-BB(-1)-BB(+1)-SC improper dihedral definition
#569
WangLiguo-kyrie
closed
5 months ago
5
HIS mapping issue when -ff is set to martini22
#567
tnozturk
closed
2 months ago
2
Martini 2.2 topologies for alpha-helical peptides are still incorrect
#566
Ladme
closed
3 months ago
8
Multiple mutate fixes
#565
csbrasnett
closed
2 months ago
12
How to deal with the different protonation states in martinize2?
#564
yuqingxiong96
closed
2 months ago
2
add lipidations
#563
fgrunewald
opened
7 months ago
0
some error about dssp
#562
bdx114514
closed
7 months ago
2
Issue 560
#561
pckroon
closed
6 months ago
0
Incorrect Martini 2.2 topologies for alpha-helical peptides
#560
Ladme
closed
6 months ago
4
-el fix
#559
csbrasnett
closed
7 months ago
9
Wrong exclusions for charged termini in 2.2P
#558
yummy-hat
closed
2 months ago
5
Instabillity in large proteins
#557
fgrunewald
opened
8 months ago
0
add warning when mod not found
#556
csbrasnett
closed
8 months ago
3
Cleanup to Go implementation
#555
Lp0lp
closed
8 months ago
2
parse_pragma cannot handle #include in .itps files which are in #include in the top
#554
BartBruininks
opened
8 months ago
3
Raise warning if mutation not found
#553
csbrasnett
closed
1 week ago
9
First draft of a ProcessorPipeline
#552
pckroon
opened
8 months ago
0
Bug: The residue order between the input all-atom model and the output coarse-grained model is different.
#551
ZhuDaoScience
closed
8 months ago
8
Implementation of the Martini3 Go-model
#550
fgrunewald
closed
6 months ago
37
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