From 2ef09abe2d3f4f66cd935443e99ffc923203f031 Mon Sep 17 00:00:00 2001 From: CalCraven Date: Fri, 8 Nov 2024 02:41:39 -0600 Subject: [PATCH] Turn on monte carlo override to remove pymbar averaging for md engine data --- .../waterspce_nist_subproject/subproject-analysis.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/reproducibility_project/waterspce_nist_subproject/subproject-analysis.py b/reproducibility_project/waterspce_nist_subproject/subproject-analysis.py index cf14e6cf..9640ec12 100644 --- a/reproducibility_project/waterspce_nist_subproject/subproject-analysis.py +++ b/reproducibility_project/waterspce_nist_subproject/subproject-analysis.py @@ -109,7 +109,7 @@ def _determine_sampling_information( threshold_fraction=0.75, threshold_neff=100, strict=strict, - monte_carlo_override=False, + monte_carlo_override=True, )