Is it possible to perform per-residue energy decomposition utilizing a multi-trajectory (MT) approach?

[Krishna Vkm]

Hi

I aim to perform per-residue mmgbsa binding free energy  decomposition for a protein-ligand complex. Typically, this is done using a single trajectory (ST) approach, where the ligand and receptor trajectories are derived from the complex trajectory. However, I'm interested in employing a multiple trajectory (MT) approach, with separate simulated trajectories for the receptor, ligand, and complex. I'm curious if it's possible to conduct per-residue energy decomposition using MT approach in gmx_MMPBSA.

I would greatly appreciate your any help.

Thank you and regards,
Krishna

[Mario Ernesto]

It should work in principle... have a go and let us know if you find any issue

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[Krishna Vkm]

thanks a lot