question on explicit solvent reproducibility

From: Hailey Bureau (
Date: Thu Sep 05 2013 - 16:31:52 CDT


I am trying to test the reproducibility of my calculations. I am simulating a protein in a water box with PBC's and I am using Langevin dynamics. I am sure I am using the same start files and seed, but I sometimes cannot reproduce my results. For example, if I attempt to run the same simulation (i.e. same seed, config files) 10 times, I will not see the same results every time. I may see 3 of the 10 simulations output the same exact results, but not all 10. Why is that?


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