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:
Request by @kosovan, the initialization of globular proteins could be improved:
[ ] Currently, globular proteins are initialized at random positions, which can lead to overlaps for non-diluted solutions. We should implement a lattice-like initialization.
[ ] By default, globular proteins are fixed in the simulation box and the user has to enable its motion using a built-in function in pyMBE. It would be more intuitive to do it the other way around, which is also the standard in Espresso
Request by @kosovan, the initialization of globular proteins could be improved: