Protein-ligand complex MD simulation
Posted: 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.....!!!!!!!!!!!!! 