Simulation with metal ion

dptech-corp / Uni-GBSA

An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculation.

Apache License 2.0

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Simulation with metal ion #47

Open Tangbbmc opened 8 months ago

Tangbbmc commented 8 months ago

The receptor contains a calcium ion located at its active center. I want to calculate the free energy of a ligand targeting the active center of receptor on the receptor. Can uni-GBSA perform this calculation? Thank you!

Aunity commented 8 months ago

Uni-GBSA can not solve a receptor contians calcium ion, especially the calcium ion located at its active center.

Qin-Ru commented 3 months ago

how about sodium ions?