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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 Contribution Guidelines
#260
fgrunewald
closed
2 years ago
0
Add Code of Conduct
#259
fgrunewald
opened
2 years ago
0
add TXT FASTA and IG format to gen_params help text
#258
fgrunewald
closed
2 years ago
0
Installation on Windows11
#256
WangLiguo-kyrie
closed
2 years ago
8
Cellulose/Dextran pre-print parameters
#255
fgrunewald
opened
2 years ago
1
Force field parsing behavior
#253
jan-stevens
closed
1 year ago
4
edge attributes
#252
fgrunewald
opened
2 years ago
0
vermouth vs polyply: versions
#251
fgrunewald
opened
2 years ago
0
make sure self-links are applied
#250
fgrunewald
closed
1 year ago
2
Merge top
#249
fgrunewald
opened
2 years ago
0
Fix/214
#248
fgrunewald
opened
2 years ago
1
[1b] fix multiblock input
#247
fgrunewald
closed
2 years ago
0
allow multiple multiblocks
#246
fgrunewald
closed
2 years ago
0
Clean Up Topology object
#245
fgrunewald
opened
2 years ago
0
Raise Legible Error if Positions are not good
#244
fgrunewald
closed
11 months ago
0
Fix 242
#243
fgrunewald
closed
2 years ago
0
OSError: All residues have to be unique in polyply.
#242
Romumrn
closed
2 years ago
3
[2] Fix/237
#241
fgrunewald
closed
2 years ago
0
Carbo perprint
#240
fgrunewald
closed
1 year ago
0
Interactions within residue cannot be modified
#239
fgrunewald
closed
1 year ago
0
Carbo perprint
#238
fgrunewald
closed
2 years ago
1
allow template coordinates to be provided
#237
fgrunewald
closed
2 years ago
0
[1] Fix/235
#236
fgrunewald
closed
2 years ago
0
allow meta-mol coordiantes to be given directly to polyply
#235
fgrunewald
closed
2 years ago
0
Improve help Gen_seq branched polymers
#234
fgrunewald
opened
2 years ago
0
Detailed warning about disconnected molecules is missing
#233
Romumrn
closed
2 years ago
2
Update README.md
#232
fgrunewald
closed
2 years ago
0
change argument type for grid spacing from int to float
#230
fgrunewald
closed
2 years ago
0
Fix/42
#229
fgrunewald
closed
2 years ago
2
Input Variable Type vs Default confilict
#228
fgrunewald
closed
2 years ago
0
Force field parameters for Poly (para-phenylene ethynylene)s
#227
mbrosz
closed
2 years ago
6
OSError: Block PEGOH seems to represent more than a single residue
#226
Romumrn
closed
2 years ago
3
Use polyply for yet not included Poly (para phenylene ethynylene)s
#225
mbrosz
closed
2 years ago
4
ssDNA Tutorial: Broken Link
#223
jan-stevens
opened
2 years ago
2
Problems when using multiple martini ions
#222
KevinKongWisc
closed
2 years ago
2
Implement FreudKDTree
#221
fgrunewald
opened
2 years ago
0
Merge and Write for top-files
#220
fgrunewald
opened
2 years ago
0
Small improv error message top_parser
#219
ricalessandri
closed
2 years ago
0
KeyError: 0 when using gen_itp
#217
dim-99
closed
2 years ago
6
update links for abitrary ether vinyl combinations
#216
fgrunewald
opened
2 years ago
0
FixType2016H66
#215
fgrunewald
closed
2 years ago
0
use GMX API to automatically run energy min
#214
fgrunewald
opened
2 years ago
1
Sequence Number does not change for Polarizable Water when generating gro file for GROMACS
#213
KevinKongWisc
closed
2 years ago
4
Tutorial: PEGylated proteins - molecule consists of 4 disjoint parts
#212
smilerrrr
closed
2 years ago
2
Update vermouth dependency
#211
fgrunewald
closed
2 years ago
0
Raise more detailed warning about disconnected molecule
#210
fgrunewald
closed
2 years ago
1
Fix typo in warning about disjoint parts
#209
ricalessandri
closed
2 years ago
3
Fix/202
#208
fgrunewald
closed
2 years ago
0
Update/2016h66
#207
fgrunewald
closed
2 years ago
1
Edge Case Exclusion expansion incorrect
#206
fgrunewald
opened
2 years ago
2
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