How to calculate TΔS entropy of ligand in protein-ligand complex of MD trajectory using NAMD?

14 December 2020 1 3K Report

Hello.

I need to calculate the TΔS entropy for my binding free energy calculation of the ligand in protein-ligand complex of MD trajectory using NAMD. Are there any tools, software or plugins specifically for VMD to calculate it?

Thank you for consideration.

Asif Ayub

calculate the TΔS entropy

https://youtu.be/ZT6Nwf5wdG0

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