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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
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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
added value error if pka not provided for acidic or basic particles
#24
mariusaarsten
closed
2 months ago
4
Build and deploy documentation with CI/CD pipeline
#23
jngrad
closed
4 months ago
2
21 make calculate hh donnan independent of espresso
#22
davidbbeyer
closed
3 months ago
4
Make calculate_HH_Donnan independent of ESPResSo
#21
davidbbeyer
closed
3 months ago
0
Refactor how bonds are defined in pyMBE
#20
pm-blanco
closed
2 months ago
0
Change logic of the LJ parameters
#19
pm-blanco
closed
3 months ago
0
Save reactions in the pmb_df
#18
pm-blanco
opened
4 months ago
0
Improve inicialization of proteins
#17
pm-blanco
opened
4 months ago
0
Avoid directly calling the shell from Python scripts
#16
jngrad
closed
2 months ago
2
30 improve read write functions
#15
paobtorres
closed
4 months ago
1
Add CI for peptides and clean-up folder structure
#14
pm-blanco
closed
4 months ago
0
Convert pyMBE into a package
#13
jngrad
opened
4 months ago
0
Configure the pyMBE virtual environment
#12
jngrad
closed
4 months ago
1
Contributing to pyMBE
#11
jngrad
closed
4 months ago
0
Use virtual environments
#10
jngrad
closed
4 months ago
0
Improve the pyMBE tutorial
#9
pm-blanco
opened
4 months ago
0
Improve tests for peptides
#8
pm-blanco
closed
4 months ago
0
Create a Tutorial on the Grand-Reaction Method
#7
pm-blanco
opened
4 months ago
0
Users can define particles with acidic or basic properties without a pKa
#6
pm-blanco
closed
2 months ago
0
Store pKa datasets as JSON files
#5
pm-blanco
closed
2 months ago
0
Improve read and write to the pyMBE dataframe
#4
pm-blanco
closed
3 months ago
0
Create a folder with all scripts to reproduce the data in our paper
#3
pm-blanco
closed
4 months ago
0
Undefined behavior of calculate_HH for sequences with undefined particles
#2
pm-blanco
opened
4 months ago
0
Add automated CI
#1
jngrad
closed
4 months ago
9
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