09 September 2020 2 9K Report

Hello All,

I am working on MD simulation study using DESMOND for a protein-ligand complex (size of my protein is around 500 a.a). Can anyone please tell me on what basis I need to set the different parameters for the same, like -

1. Simulation time

2. Recording interval for energy and Trajectory

3. Ensemble Class (NPT, NVT, etc)

Thank you all

Regards

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