issues
search
pyMBE-dev
/
pyMBE
pyMBE provides tools to facilitate building up molecules with complex architectures in the Molecular Dynamics software ESPResSo. For an up-to-date API documention please check our website:
https://pymbe-dev.github.io/pyMBE/pyMBE.html
GNU General Public License v3.0
5
stars
7
forks
source link
issues
Newest
Newest
Most commented
Recently updated
Oldest
Least commented
Least recently updated
fix wrong date in CHANGELOG.md
#74
pm-blanco
closed
2 weeks ago
0
Prepare release 0.8.0
#73
jngrad
closed
2 weeks ago
1
Various small changes
#72
davidbbeyer
closed
3 weeks ago
3
Change logo
#71
paobtorres
closed
2 weeks ago
1
replace print_reduced_units by get_reduced_units
#70
pm-blanco
closed
3 weeks ago
0
change default of acidity to None
#69
pm-blanco
closed
3 weeks ago
0
Copyright
#68
pinedaps
closed
1 month ago
0
Add support to create dendrimers
#67
pm-blanco
opened
1 month ago
2
Introduce a Changelog
#66
pm-blanco
closed
2 weeks ago
3
add admin team to authors list
#65
pm-blanco
closed
1 month ago
2
Leverage multiprocessing in sample scripts
#64
jngrad
opened
1 month ago
0
Fix wrong setup of LJ, improve CI and coverage
#63
pm-blanco
closed
1 month ago
2
analysis tests
#62
kosovan
closed
1 month ago
4
make the codecov badge nice
#61
pm-blanco
closed
1 month ago
0
Remove global state
#60
jngrad
opened
1 month ago
1
Fix issue on create_paper_data.py
#59
paobtorres
closed
1 month ago
0
Improve the code coverage of pyMBE
#58
pm-blanco
opened
1 month ago
2
Add Codecov
#57
jngrad
closed
1 month ago
6
Reduce feedback time from the testsuite
#56
jngrad
closed
1 month ago
4
Add Pylint
#55
jngrad
closed
1 month ago
1
Add feature for citing resources in pyMBE
#54
pm-blanco
opened
2 months ago
0
Add copyright notice to source files.
#53
davidbbeyer
closed
1 month ago
2
Making parameter files JSON-compliant
#52
davidbbeyer
closed
2 months ago
16
Update README.md with information about preprint
#51
davidbbeyer
closed
2 months ago
0
Make the seed a global variable
#50
davidbbeyer
closed
2 months ago
2
Add an explanation how to cite pyMBE
#49
davidbbeyer
closed
2 weeks ago
1
Make the ionic product an attribute of pyMBE
#48
davidbbeyer
closed
2 months ago
6
Add an implementation of GCMC.
#47
davidbbeyer
closed
2 months ago
0
Fix center molecule
#46
paobtorres
closed
2 months ago
0
Make the ionic product of water an attribute of pyMBE
#45
davidbbeyer
closed
2 months ago
0
SEED should be a global variable
#44
pm-blanco
closed
2 months ago
2
pmb.center_molecule_in_simulation_box fails for non-cubic boxes
#43
kosovan
closed
2 months ago
1
Generalize `define_AA_particles_in_sequence`
#42
pm-blanco
closed
1 month ago
1
Bonds
#41
pinedaps
closed
2 months ago
0
Bonds
#40
pinedaps
closed
2 months ago
0
Improve proteins script
#39
paobtorres
closed
2 months ago
1
Add a function to equilibrate a compacted hydrogel
#38
jngrad
opened
2 months ago
3
Add a function to set up GCMC simulations
#37
davidbbeyer
closed
2 months ago
0
Test and Reproducibility for Dialysis of Weak Polyelectrolytes
#36
davidbbeyer
closed
2 months ago
0
bug: create_molecule(positions) only creates the fist molecule in the correct position
#35
pm-blanco
closed
2 months ago
0
Fix initial pos mol
#34
mariusaarsten
closed
2 months ago
2
Add test of G-RxMC (ideal).
#33
davidbbeyer
closed
2 months ago
5
Create tests for cpH and G-RxMC in the non-interacting case
#32
davidbbeyer
closed
2 months ago
0
Improve read/write function
#31
paobtorres
closed
3 months ago
0
Improve read and write functions
#30
paobtorres
closed
2 months ago
4
New implementation for the function define_bonds()
#29
pinedaps
closed
2 months ago
0
Adapt workflows to the new repository name
#28
jngrad
closed
3 months ago
0
Refactor lj parameters
#27
pm-blanco
closed
3 months ago
0
Fixing perpendicular vector
#26
mariusaarsten
closed
3 months ago
9
Initial position of side chains is not perpendicular to the backbone
#25
mariusaarsten
closed
3 months ago
0
Next