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Improve inicialization of proteins #17

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pm-blanco opened this issue Mar 11, 2024 · 0 comments

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pm-blanco commented Mar 11, 2024 •

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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

pm-blanco added the enhancement label

pm-blanco assigned paobtorres

paobtorres closed this as completed

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