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:
[x] Merge GLU_HIS_peptide.py, histatin5_peptide.py and LYS_ASP_peptide.py) should be merged into a single master script that runs all systems, similar to what is done for globular proteins in run_test_protein.py.
[x] Select a few interesting cases a built a numerical comparision compatible with the CI scheme
Issue migrated from our original remote repository on Gitlab, see here for further discusion on the topic here
Improvements:
GLU_HIS_peptide.py
,histatin5_peptide.py
andLYS_ASP_peptide.py
) should be merged into a single master script that runs all systems, similar to what is done for globular proteins inrun_test_protein.py
.Issue migrated from our original remote repository on Gitlab, see here for further discusion on the topic here