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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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CodeCov reporting broken
#315
fgrunewald
closed
1 year ago
1
Update CI
#314
fgrunewald
closed
1 year ago
0
[1] Dna exten/itp
#313
fgrunewald
closed
10 months ago
1
Input cleaning
#312
csbrasnett
closed
1 year ago
1
Default file name from gen_coords is just called None if -o not given
#311
csbrasnett
closed
1 year ago
1
Warn init coords
#310
fgrunewald
closed
1 year ago
0
Give cooler to warnings and errors
#309
fgrunewald
opened
1 year ago
0
Handle Tutorial Data with Pooch
#308
fgrunewald
opened
1 year ago
0
Fix/305
#306
fgrunewald
closed
1 year ago
1
gen_params fails when resids don't start at 1
#305
fgrunewald
closed
1 year ago
0
added AA parsing to fasta file reading
#303
csbrasnett
closed
1 year ago
11
[2] Add/ol21
#301
fgrunewald
opened
1 year ago
1
MetaMolecule for Proteins with EN and non-unique resids fails
#300
fgrunewald
opened
1 year ago
5
Error message for undefined atom/bead types
#299
ricalessandri
opened
1 year ago
1
Add Whole Cell to polyply
#298
fgrunewald
closed
1 year ago
0
Setting the code in anaconda environment
#297
NikPatsa
closed
1 year ago
1
Add error message for missing `-seq`
#295
ricalessandri
closed
1 year ago
2
Strange behaviour with bonds and comment directives
#294
fgrunewald
closed
1 year ago
1
Update README.md
#293
fgrunewald
closed
1 year ago
0
Log entries
#292
fgrunewald
closed
1 year ago
9
adjust python versions
#291
fgrunewald
closed
1 year ago
0
Add/pdms
#290
fgrunewald
closed
1 year ago
3
"Segmentation fault" with polyply gen_coords
#288
Romumrn
closed
1 year ago
2
Settles doesn't make edges
#287
fgrunewald
opened
1 year ago
0
Sang nanoparticle
#286
MDSYN2019
opened
1 year ago
8
single-bead residue + VS gives incorrect volume
#285
fgrunewald
opened
1 year ago
0
Make name and path optional for gen_params
#284
fgrunewald
closed
1 year ago
1
Behavior when omitting the `-o` argument
#283
ricalessandri
closed
1 year ago
0
Fix/top dih
#282
fgrunewald
closed
1 year ago
1
gen_seq incorrect edges from itp
#281
fgrunewald
opened
1 year ago
0
Add a library table, i.e., list of models available in the polyply library
#280
ricalessandri
closed
1 year ago
9
Add PTMA CGM3 IBI model to polyply library [10.1021/acs.macromol.3c00141]
#279
ricalessandri
closed
9 months ago
8
Add PTMA CG M3 model to polyply library [arXiv:2209.02072]
#277
ricalessandri
closed
1 year ago
3
Add PTMA AA FF to polyply library [10.1021/acs.macromol.3c00141]
#276
ricalessandri
closed
11 months ago
11
OSError: Can't parse line 8 in section '[]' because the section is unknown
#275
ddesh5208660
closed
1 year ago
20
OSError: Couldn't find block with residue name VAL in the library or input file definitions.
#273
l454025801
closed
1 year ago
3
Fix/coordreading
#272
fgrunewald
closed
1 year ago
0
Interactions cannot be removed
#271
fgrunewald
opened
1 year ago
0
raise warning if geometry is out of bounds
#270
fgrunewald
opened
1 year ago
1
Raise warning build file parser
#269
fgrunewald
opened
1 year ago
0
Update issue templates
#268
fgrunewald
closed
1 year ago
0
Construction of large DNA segments
#266
LHRK
closed
1 year ago
2
Tool wrapper
#265
fgrunewald
opened
1 year ago
0
add development branch to CI
#264
fgrunewald
closed
1 year ago
0
Update issue templates
#263
fgrunewald
closed
1 year ago
0
Create CONTRIBUTING.md
#262
fgrunewald
closed
1 year ago
0
Add Contribution Guidelines
#260
fgrunewald
closed
1 year ago
0
Add Code of Conduct
#259
fgrunewald
opened
1 year ago
0
add TXT FASTA and IG format to gen_params help text
#258
fgrunewald
closed
1 year ago
0
Installation on Windows11
#256
WangLiguo-kyrie
closed
1 year ago
8
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