Question: How to measure simulation time and how much is necessary?

[sammun-insitro]

Hello yank team,

I'm working on incorporating yank into a virtual screening pipeline. However, I had two questions.

• How do I measure the total amount of simulation time used by yank? Is it default_number_of_iterations * default_nsteps_per_iteration * default_timestep?
  • If I get 200 ns/day for a particular system, can I expect 200 ns/day for the same system with yank?
• How much simulation time (in general) is needed to get converged results?

Thank you!