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Question: How to measure simulation time and how much is necessary? #1303

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sammun-insitro opened this issue May 18, 2023 · 0 comments

sammun-insitro commented May 18, 2023 •

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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!

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