I have a protein + water system. I am trying to do simulated annealing and following the below protocol. What mistake am I doing?

First did the NVT equilibration using below mdp file: title = OPLS Lysozyme NVT equilibration define = -DPOSRES ; position restrain the protein ; Run parameters integrator = md ; leap-frog...

14 July 2023 6,695 0 View