mirror of
https://github.com/dnlbauer/WHAM.git
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non-cyclic 1d test
This commit is contained in:
Daniel Bauer
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12
example/1d/README.txt
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example/1d/README.txt
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@@ -0,0 +1,12 @@
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Data is a subset of the umbrella simulation run in 10.1371/journal.pcbi.1005663
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"Atomisticfingerprintofhyaluronan–CD44binding" by Vuirio et al.
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Only a subset of the original files was used to reduce file size. Please
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refer to the publication for more information and original files.
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wham.out was produced with the following settings:
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wham --min 0.7 --max 4.5
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--bins 100
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-T 310
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-f metadata.dat
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-o wham.out
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COLVAR+0.25.xvg 0.25 100
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COLVAR+0.5.xvg 0.5 100
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COLVAR+0.75.xvg 0.75 100
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COLVAR+1.0.xvg 1.0 100
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COLVAR+1.25.xvg 1.25 100
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COLVAR+1.5.xvg 1.5 100
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COLVAR-0.75.xvg -0.75 100
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COLVAR-1.0.xvg -1.0 100
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COLVAR-1.25.xvg -1.25 100
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COLVAR-1.5.xvg -1.5 100
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COLVAR-1.75.xvg -1.75 100
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COLVAR-2.25.xvg -2.25 100
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pullx2_27.xvg 3.59642 1000
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pullx2_28.xvg 3.71407 1000
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pullx2_29.xvg 3.83224 1000
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pullx2_30.xvg 3.94643 1000
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pullx2_31.xvg 4.06551 1000
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pullx2_32.xvg 4.18997 1000
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pullx2_34.xvg 4.42024 1000
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@@ -1,101 +1,101 @@
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#coord1 Free Energy +/- Probability +/-
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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|
||||
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||||
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||||
0.094200 35.344763 0.000000 0.000000 0.000000
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0.157000 34.886460 0.000000 0.000000 0.000000
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||||
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||||
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|
||||
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|
||||
0.533800 26.439599 0.000000 0.000002 0.000000
|
||||
0.596600 24.432467 0.000000 0.000003 0.000000
|
||||
0.659400 22.309893 0.000000 0.000008 0.000000
|
||||
0.722200 20.186040 0.000000 0.000019 0.000000
|
||||
0.785000 18.295046 0.000000 0.000040 0.000000
|
||||
0.847800 16.221232 0.000000 0.000093 0.000000
|
||||
0.910600 14.251911 0.000000 0.000204 0.000000
|
||||
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|
||||
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|
||||
1.099000 10.040677 0.000000 0.001103 0.000000
|
||||
1.161800 9.369064 0.000000 0.001444 0.000000
|
||||
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||||
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||||
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||||
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||||
1.745000 11.727627 0.000000 0.001050 0.000000
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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|
||||
2.315000 19.227582 0.000000 0.000057 0.000000
|
||||
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|
||||
2.391000 20.637523 0.000000 0.000033 0.000000
|
||||
2.429000 20.069809 0.000000 0.000041 0.000000
|
||||
2.467000 19.848484 0.000000 0.000045 0.000000
|
||||
2.505000 19.822881 0.000000 0.000045 0.000000
|
||||
2.543000 20.129721 0.000000 0.000040 0.000000
|
||||
2.581000 19.990620 0.000000 0.000043 0.000000
|
||||
2.619000 19.604754 0.000000 0.000049 0.000000
|
||||
2.657000 19.331539 0.000000 0.000055 0.000000
|
||||
2.695000 19.587411 0.000000 0.000050 0.000000
|
||||
2.733000 19.636026 0.000000 0.000049 0.000000
|
||||
2.771000 19.235521 0.000000 0.000057 0.000000
|
||||
2.809000 18.808370 0.000000 0.000067 0.000000
|
||||
2.847000 18.942317 0.000000 0.000064 0.000000
|
||||
2.885000 19.363329 0.000000 0.000054 0.000000
|
||||
2.923000 20.012558 0.000000 0.000042 0.000000
|
||||
2.961000 20.173058 0.000000 0.000040 0.000000
|
||||
2.999000 19.493923 0.000000 0.000052 0.000000
|
||||
3.037000 18.820421 0.000000 0.000067 0.000000
|
||||
3.075000 18.588460 0.000000 0.000073 0.000000
|
||||
3.113000 19.068952 0.000000 0.000061 0.000000
|
||||
3.151000 19.784238 0.000000 0.000046 0.000000
|
||||
3.189000 19.419418 0.000000 0.000053 0.000000
|
||||
3.227000 19.213801 0.000000 0.000058 0.000000
|
||||
3.265000 19.048981 0.000000 0.000061 0.000000
|
||||
3.303000 18.495011 0.000000 0.000076 0.000000
|
||||
3.341000 18.575906 0.000000 0.000074 0.000000
|
||||
3.379000 18.640359 0.000000 0.000072 0.000000
|
||||
3.417000 18.735273 0.000000 0.000069 0.000000
|
||||
3.455000 18.560215 0.000000 0.000074 0.000000
|
||||
3.493000 18.252678 0.000000 0.000083 0.000000
|
||||
3.531000 18.385414 0.000000 0.000079 0.000000
|
||||
3.569000 18.418889 0.000000 0.000078 0.000000
|
||||
3.607000 18.264799 0.000000 0.000083 0.000000
|
||||
3.645000 18.323700 0.000000 0.000081 0.000000
|
||||
3.683000 18.641658 0.000000 0.000072 0.000000
|
||||
3.721000 18.883225 0.000000 0.000065 0.000000
|
||||
3.759000 18.541955 0.000000 0.000075 0.000000
|
||||
3.797000 18.427003 0.000000 0.000078 0.000000
|
||||
3.835000 18.702330 0.000000 0.000070 0.000000
|
||||
3.873000 18.551516 0.000000 0.000074 0.000000
|
||||
3.911000 18.576866 0.000000 0.000074 0.000000
|
||||
3.949000 18.549014 0.000000 0.000074 0.000000
|
||||
3.987000 18.281190 0.000000 0.000083 0.000000
|
||||
4.025000 18.262245 0.000000 0.000083 0.000000
|
||||
4.063000 18.194917 0.000000 0.000085 0.000000
|
||||
4.101000 18.071906 0.000000 0.000090 0.000000
|
||||
4.139000 18.163805 0.000000 0.000086 0.000000
|
||||
4.177000 18.436910 0.000000 0.000078 0.000000
|
||||
4.215000 18.342570 0.000000 0.000081 0.000000
|
||||
4.253000 18.575576 0.000000 0.000074 0.000000
|
||||
4.291000 19.150807 0.000000 0.000059 0.000000
|
||||
4.329000 19.466559 0.000000 0.000052 0.000000
|
||||
4.367000 19.752741 0.000000 0.000047 0.000000
|
||||
4.405000 19.690472 0.000000 0.000048 0.000000
|
||||
4.443000 19.469823 0.000000 0.000052 0.000000
|
||||
4.481000 19.315088 0.000000 0.000055 0.000000
|
||||
|
||||
Reference in New Issue
Block a user