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marrink-lab
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polyply_1.0
Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates
Apache License 2.0
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Add [10.1021/jacsau.4c00276] polymers to the polyply library
#378
ricalessandri
opened
4 days ago
2
Cgsmiles 1
#377
fgrunewald
opened
1 week ago
0
(protein) termini patching
#374
csbrasnett
opened
3 weeks ago
1
Fixed impropers for chirality
#371
lgruenewald
closed
1 month ago
1
M3 aa posres fix
#368
csbrasnett
closed
1 month ago
0
Non-homogenous branched polymer building
#367
Jonifrc312
closed
1 month ago
8
PEO end-groups in Martini3
#366
CdG1999
closed
2 months ago
2
Sang new
#364
MDSYN2019
closed
2 months ago
1
terminal protonation state modification
#362
WangLiguo-kyrie
closed
3 months ago
2
Contribute OPLS/CM1A (LigParGen) model for PS
#361
ricalessandri
opened
4 months ago
0
Contribute OPLS/CM1A (LigParGen) model for PMMA
#360
ricalessandri
opened
4 months ago
0
Big smiles
#358
fgrunewald
closed
1 week ago
3
All atom force field file generation
#356
saabirpetker
opened
5 months ago
6
all atomic block copolymer building
#355
WeixZeng
closed
1 month ago
21
Unclear Section - Tutorial: GROMOS Polymer Melts
#352
saabirpetker
closed
6 months ago
1
BUG: branched dextran no longer possible to produce directly
#351
tylerjereddy
opened
8 months ago
1
Unexpected reordering of resid with split flag
#350
fgrunewald
opened
8 months ago
0
Update News Section
#349
fgrunewald
closed
6 months ago
1
Update citation of Martini 3 PTMA model
#348
ricalessandri
closed
8 months ago
0
change deprecated pkg_resources to importlib
#347
fgrunewald
closed
9 months ago
1
allow nx3
#346
fgrunewald
closed
9 months ago
0
ValueError - x0 must only have one dimension - Martini Polymers Tutorial
#345
wapisani
closed
9 months ago
4
Implementation of MC bending sampling
#344
fgrunewald
closed
7 months ago
2
Add PTMA GBNO2 IBI model to polyply library [10.1021/acs.macromol.3c00141]
#343
ricalessandri
closed
8 months ago
3
branched-chain polymer building
#342
hirose125
opened
10 months ago
3
[4] Implement frame based backmapping
#341
jan-stevens
opened
11 months ago
5
[3] Prepare support for multiple backmapping protocols
#340
jan-stevens
opened
11 months ago
0
filter molecule for templates
#339
fgrunewald
closed
2 weeks ago
5
Raise better error in top-parser
#338
BartBruininks
opened
11 months ago
3
[1] Error pragma
#337
fgrunewald
closed
11 months ago
0
Parse #error pragma
#335
fgrunewald
closed
9 months ago
1
Parameterization PEG esters
#334
shakhawath
closed
11 months ago
5
add scipy 1.11 patch
#333
fgrunewald
closed
1 year ago
1
PEGylated lipid bilayer containing MARTINI 3 cholesterol.
#332
ohyh
closed
1 year ago
4
fix issue 285
#331
fgrunewald
closed
2 months ago
4
Martini 3 parameters
#330
csbrasnett
closed
1 year ago
0
Amylose parameters
#328
JakaBrklanje
opened
1 year ago
8
Convert itp files to ff files
#327
fgrunewald
opened
1 year ago
11
is it possible to run in Jupyter cell?
#326
thangckt
closed
1 year ago
13
Raise an issue if a link is not applied correctly
#325
Romumrn
closed
10 months ago
4
Contribute PVA OPLS-AA/LigParGen .ff file
#324
ricalessandri
opened
1 year ago
1
[ info ] and [ warning ] in new martini3 blocks.
#323
Romumrn
closed
1 year ago
2
Implement frame based backmapping protocol
#322
jan-stevens
closed
10 months ago
1
Box from coords
#321
fgrunewald
closed
9 months ago
0
Load topology from JSON file
#319
jan-stevens
opened
1 year ago
1
Raise error for missing top directives
#318
fgrunewald
opened
1 year ago
0
Switch to default OPLS atomtype names
#317
ricalessandri
closed
1 year ago
0
ignore tests with coverage
#316
fgrunewald
closed
1 year ago
0
CodeCov reporting broken
#315
fgrunewald
closed
1 year ago
1
Update CI
#314
fgrunewald
closed
1 year ago
0
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