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pierrepo / grodecoder

GroDecoder extracts and identifies the molecular components of a structure file (PDB or GRO) issued from a molecular dynamics simulation.
https://grodecoder.streamlit.app/
BSD 3-Clause "New" or "Revised" License
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Create a system with methionine rich protein and methanol #39

Closed pierrepo closed 2 weeks ago

pierrepo commented 2 months ago

Create a system with:

KarinDuong commented 2 weeks ago

I can add 2MAT + methanol, ethanol and urea with PACKMOL. But I can't add ions and water with it

KarinDuong commented 2 weeks ago

Done ! And it work, Grodecoder find the correct composition :tada: