From ecc626964806c5fb3a99dc2a69ac5dd512b3e13e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 20 Mar 2023 10:52:20 -0400 Subject: [PATCH] add useful comments --- tools/fep/fdti.py | 2 +- tools/fep/fep.py | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/tools/fep/fdti.py b/tools/fep/fdti.py index c439f72eb0..42f0a5fd2a 100755 --- a/tools/fep/fdti.py +++ b/tools/fep/fdti.py @@ -10,7 +10,7 @@ if len(sys.argv) < 3: print("usage: fdti.py temperature hderiv < out.fep") sys.exit() -rt = 0.008314 / 4.184 * float(sys.argv[1]) +rt = 0.008314 / 4.184 * float(sys.argv[1]) # in kcal/mol hderiv = float(sys.argv[2]) line = sys.stdin.readline() diff --git a/tools/fep/fep.py b/tools/fep/fep.py index 22ebaf38c6..c7656c5ef5 100755 --- a/tools/fep/fep.py +++ b/tools/fep/fep.py @@ -9,7 +9,7 @@ if len(sys.argv) < 2: print("usage: fep.py temperature < out.fep") sys.exit() -rt = 0.008314 / 4.184 * float(sys.argv[1]) +rt = 0.008314 / 4.184 * float(sys.argv[1]) # in kcal/mol v = 1.0 sum = 0.0