From 567ba1f43752006c35e1f05828a3eacfc2ba1881 Mon Sep 17 00:00:00 2001 From: Evangelos Voyiatzis Date: Mon, 10 Jun 2024 19:37:35 +0200 Subject: [PATCH] improve R value for SI units --- tools/fep/fep.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/tools/fep/fep.py b/tools/fep/fep.py index 0ce1927d73..cdcf3f10c6 100755 --- a/tools/fep/fep.py +++ b/tools/fep/fep.py @@ -15,7 +15,7 @@ def compute_fep(): args = parser.parse_args() - r_value = {'lj': 1.0, 'real': 0.0019872036, 'si': 8.314} + r_value = {'lj': 1.0, 'real': 0.0019872036, 'si': 8.31446} if args.units in r_value: rt = r_value[args.units] * args.Temperature