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This commit is contained in:
Axel Kohlmeyer
2023-03-20 10:52:20 -04:00
parent 9f22974209
commit ecc6269648
2 changed files with 2 additions and 2 deletions
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2
tools/fep/fdti.py
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@ -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()

2
tools/fep/fep.py
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@ -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