I want to extend my MD job from 100ns to 200ns. what changes should be applied in md.mdp and .tpr file and my another question is that usually how much time will be taken by the server of 64 processors to complete MD job of 200ns
Where time is how much longer to run the simulation in picoseconds, topol.tpr is the .tpr file associated with the original simulation, and state.cpt is the latest checkpoint file from that simulation. Instead of using -extend one can also use -until to specify the absolute ending time in picosecondes/nanoseconds. Check out the following Link: