Create a system with methionine rich protein and methanol

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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Closed pierrepo closed 4 months ago

pierrepo commented 6 months ago

Create a system with:

KarinDuong commented 4 months ago

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

KarinDuong commented 4 months ago

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