Protein-ligand complex MD simulation

OpenMM Zephyr provides a visual application for running GPU-accelerated molecular simulations.
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Ranabir Majumder
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Joined: Mon Sep 30, 2019 11:34 am

Protein-ligand complex MD simulation

Post by Ranabir Majumder » Wed Oct 16, 2019 1:55 pm

I am trying to run md simulation of protein-ligand (small molecule) complex but work repeatedly failed. As I can't add topology files to the pdb format of protein ligand format. Is it possible to run such kind of simulation in openmm zephyr????? As openmm zephyr only follows PDB input file. PLZ HELP me.....!!!!!!!!!!!!! :roll: :roll: :roll:
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