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improve R value for SI units

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This commit is contained in:
Evangelos Voyiatzis
2024-06-10 19:37:35 +02:00
committed by GitHub
parent 575047c278
commit 567ba1f437
1 changed files with 1 additions and 1 deletions
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tools/fep/fep.py
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@ -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