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Evelyne Deplazes
Umbrella-Integration
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cde8d033
Commit
cde8d033
authored
Oct 24, 2016
by
Evelyne Deplazes
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Update README.md
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README.md
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cde8d033
...
@@ -216,7 +216,7 @@ umbrella_integration.py
...
@@ -216,7 +216,7 @@ umbrella_integration.py
For example, the code below creates an input file using all files of
For example, the code below creates an input file using all files of
format pdo_
*
.dat in the folder /Documents/PMFsimulations/.
format pdo_
*
.dat in the folder /Documents/PMFsimulations/.
fc = 500.0 # kJ mol-1 nm-2
fc = 500.0 # kJ mol-1 nm-2
run_data =
[]
run_data =
[]
for f in glob.glob("/Documents/PMFsimulations/pdo_
*
.dat"):
for f in glob.glob("/Documents/PMFsimulations/pdo_
*
.dat"):
window_center = float(basename(f).split(“_”)
[
2
]
)
window_center = float(basename(f).split(“_”)
[
2
]
)
...
...
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