From f22ddb862925e63df5773c47e6605336e6c4e0eb Mon Sep 17 00:00:00 2001 From: Yuanqing Wang Date: Sat, 31 Oct 2020 23:25:43 -0400 Subject: [PATCH] Update functional.py --- espaloma/mm/functional.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/espaloma/mm/functional.py b/espaloma/mm/functional.py index 9f6faed9..acb863d2 100644 --- a/espaloma/mm/functional.py +++ b/espaloma/mm/functional.py @@ -225,7 +225,7 @@ def lj( torch.lt(x, switch), torch.zeros_like(sigma_over_x), sigma_over_x, ) - return epsilon * ( + return 4.0 * epsilon * ( coefficients[0] * sigma_over_x ** order[0] - coefficients[1] * sigma_over_x ** order[1] )