mirror of
https://github.com/dnlbauer/WHAM.git
synced 2026-09-10 22:25:31 +00:00
non-cyclic 1d test
This commit is contained in:
Daniel Bauer
5000
example/1d_cyclic/COLVAR+0.0.xvg
Normal file
5000
example/1d_cyclic/COLVAR+0.0.xvg
Normal file
File diff suppressed because it is too large
Load Diff
5000
example/1d_cyclic/COLVAR+0.25.xvg
Normal file
5000
example/1d_cyclic/COLVAR+0.25.xvg
Normal file
File diff suppressed because it is too large
Load Diff
5000
example/1d_cyclic/COLVAR+0.5.xvg
Normal file
5000
example/1d_cyclic/COLVAR+0.5.xvg
Normal file
File diff suppressed because it is too large
Load Diff
5000
example/1d_cyclic/COLVAR+0.75.xvg
Normal file
5000
example/1d_cyclic/COLVAR+0.75.xvg
Normal file
File diff suppressed because it is too large
Load Diff
5000
example/1d_cyclic/COLVAR+1.0.xvg
Normal file
5000
example/1d_cyclic/COLVAR+1.0.xvg
Normal file
File diff suppressed because it is too large
Load Diff
5000
example/1d_cyclic/COLVAR+1.25.xvg
Normal file
5000
example/1d_cyclic/COLVAR+1.25.xvg
Normal file
File diff suppressed because it is too large
Load Diff
5000
example/1d_cyclic/COLVAR+1.5.xvg
Normal file
5000
example/1d_cyclic/COLVAR+1.5.xvg
Normal file
File diff suppressed because it is too large
Load Diff
5000
example/1d_cyclic/COLVAR+1.75.xvg
Normal file
5000
example/1d_cyclic/COLVAR+1.75.xvg
Normal file
File diff suppressed because it is too large
Load Diff
5000
example/1d_cyclic/COLVAR+2.0.xvg
Normal file
5000
example/1d_cyclic/COLVAR+2.0.xvg
Normal file
File diff suppressed because it is too large
Load Diff
5000
example/1d_cyclic/COLVAR+2.25.xvg
Normal file
5000
example/1d_cyclic/COLVAR+2.25.xvg
Normal file
File diff suppressed because it is too large
Load Diff
5000
example/1d_cyclic/COLVAR+2.5.xvg
Normal file
5000
example/1d_cyclic/COLVAR+2.5.xvg
Normal file
File diff suppressed because it is too large
Load Diff
5000
example/1d_cyclic/COLVAR+2.75.xvg
Normal file
5000
example/1d_cyclic/COLVAR+2.75.xvg
Normal file
File diff suppressed because it is too large
Load Diff
5000
example/1d_cyclic/COLVAR+3.0.xvg
Normal file
5000
example/1d_cyclic/COLVAR+3.0.xvg
Normal file
File diff suppressed because it is too large
Load Diff
5000
example/1d_cyclic/COLVAR-0.25.xvg
Normal file
5000
example/1d_cyclic/COLVAR-0.25.xvg
Normal file
File diff suppressed because it is too large
Load Diff
5000
example/1d_cyclic/COLVAR-0.5.xvg
Normal file
5000
example/1d_cyclic/COLVAR-0.5.xvg
Normal file
File diff suppressed because it is too large
Load Diff
5000
example/1d_cyclic/COLVAR-0.75.xvg
Normal file
5000
example/1d_cyclic/COLVAR-0.75.xvg
Normal file
File diff suppressed because it is too large
Load Diff
5000
example/1d_cyclic/COLVAR-1.0.xvg
Normal file
5000
example/1d_cyclic/COLVAR-1.0.xvg
Normal file
File diff suppressed because it is too large
Load Diff
5000
example/1d_cyclic/COLVAR-1.25.xvg
Normal file
5000
example/1d_cyclic/COLVAR-1.25.xvg
Normal file
File diff suppressed because it is too large
Load Diff
5000
example/1d_cyclic/COLVAR-1.5.xvg
Normal file
5000
example/1d_cyclic/COLVAR-1.5.xvg
Normal file
File diff suppressed because it is too large
Load Diff
5000
example/1d_cyclic/COLVAR-1.75.xvg
Normal file
5000
example/1d_cyclic/COLVAR-1.75.xvg
Normal file
File diff suppressed because it is too large
Load Diff
5000
example/1d_cyclic/COLVAR-2.0.xvg
Normal file
5000
example/1d_cyclic/COLVAR-2.0.xvg
Normal file
File diff suppressed because it is too large
Load Diff
5000
example/1d_cyclic/COLVAR-2.25.xvg
Normal file
5000
example/1d_cyclic/COLVAR-2.25.xvg
Normal file
File diff suppressed because it is too large
Load Diff
5000
example/1d_cyclic/COLVAR-2.5.xvg
Normal file
5000
example/1d_cyclic/COLVAR-2.5.xvg
Normal file
File diff suppressed because it is too large
Load Diff
5000
example/1d_cyclic/COLVAR-2.75.xvg
Normal file
5000
example/1d_cyclic/COLVAR-2.75.xvg
Normal file
File diff suppressed because it is too large
Load Diff
5000
example/1d_cyclic/COLVAR-3.0.xvg
Normal file
5000
example/1d_cyclic/COLVAR-3.0.xvg
Normal file
File diff suppressed because it is too large
Load Diff
5000
example/1d_cyclic/COLVAR0.75.xvg
Normal file
5000
example/1d_cyclic/COLVAR0.75.xvg
Normal file
File diff suppressed because it is too large
Load Diff
8
example/1d_cyclic/README.txt
Normal file
8
example/1d_cyclic/README.txt
Normal file
@@ -0,0 +1,8 @@
|
||||
Example data: Dialanine torsion angle at 300K
|
||||
wham.out was produced with the folling settings:
|
||||
|
||||
wham --max 3.14 --min -3.14 --cyclic\
|
||||
--bins 100 \
|
||||
-T 300 \
|
||||
-f metadata.dat \
|
||||
-o wham.out
|
||||
25
example/1d_cyclic/metadata.dat
Normal file
25
example/1d_cyclic/metadata.dat
Normal file
@@ -0,0 +1,25 @@
|
||||
COLVAR+0.0.xvg 0.0 100
|
||||
COLVAR+0.25.xvg 0.25 100
|
||||
COLVAR+0.5.xvg 0.5 100
|
||||
COLVAR+0.75.xvg 0.75 100
|
||||
COLVAR+1.0.xvg 1.0 100
|
||||
COLVAR+1.25.xvg 1.25 100
|
||||
COLVAR+1.5.xvg 1.5 100
|
||||
COLVAR+1.75.xvg 1.75 100
|
||||
COLVAR+2.0.xvg 2.0 100
|
||||
COLVAR+2.25.xvg 2.25 100
|
||||
COLVAR+2.5.xvg 2.5 100
|
||||
COLVAR+2.75.xvg 2.75 100
|
||||
COLVAR+3.0.xvg 3.0 100
|
||||
COLVAR-0.25.xvg -0.25 100
|
||||
COLVAR-0.5.xvg -0.5 100
|
||||
COLVAR-0.75.xvg -0.75 100
|
||||
COLVAR-1.0.xvg -1.0 100
|
||||
COLVAR-1.25.xvg -1.25 100
|
||||
COLVAR-1.5.xvg -1.5 100
|
||||
COLVAR-1.75.xvg -1.75 100
|
||||
COLVAR-2.0.xvg -2.0 100
|
||||
COLVAR-2.25.xvg -2.25 100
|
||||
COLVAR-2.5.xvg -2.5 100
|
||||
COLVAR-2.75.xvg -2.75 100
|
||||
COLVAR-3.0.xvg -3.0 100
|
||||
101
example/1d_cyclic/wham.out
Normal file
101
example/1d_cyclic/wham.out
Normal file
@@ -0,0 +1,101 @@
|
||||
#coord1 Free Energy +/- Probability +/-
|
||||
-3.108600 7.118166 0.000000 0.003561 0.000000
|
||||
-3.045800 5.331290 0.000000 0.007290 0.000000
|
||||
-2.983000 3.879241 0.000000 0.013048 0.000000
|
||||
-2.920200 2.968659 0.000000 0.018796 0.000000
|
||||
-2.857400 1.942494 0.000000 0.028362 0.000000
|
||||
-2.794600 1.418408 0.000000 0.034994 0.000000
|
||||
-2.731800 1.169398 0.000000 0.038668 0.000000
|
||||
-2.669000 0.843024 0.000000 0.044073 0.000000
|
||||
-2.606200 0.636021 0.000000 0.047887 0.000000
|
||||
-2.543400 0.720123 0.000000 0.046299 0.000000
|
||||
-2.480600 1.066434 0.000000 0.040297 0.000000
|
||||
-2.417800 1.509855 0.000000 0.033734 0.000000
|
||||
-2.355000 2.015549 0.000000 0.027544 0.000000
|
||||
-2.292200 2.226942 0.000000 0.025306 0.000000
|
||||
-2.229400 2.573176 0.000000 0.022026 0.000000
|
||||
-2.166600 2.591946 0.000000 0.021861 0.000000
|
||||
-2.103800 2.476835 0.000000 0.022893 0.000000
|
||||
-2.041000 2.513953 0.000000 0.022555 0.000000
|
||||
-1.978200 2.470032 0.000000 0.022956 0.000000
|
||||
-1.915400 2.227585 0.000000 0.025299 0.000000
|
||||
-1.852600 2.105310 0.000000 0.026570 0.000000
|
||||
-1.789800 1.778779 0.000000 0.030286 0.000000
|
||||
-1.727000 1.447127 0.000000 0.034593 0.000000
|
||||
-1.664200 0.906384 0.000000 0.042968 0.000000
|
||||
-1.601400 0.304263 0.000000 0.054699 0.000000
|
||||
-1.538600 0.247397 0.000000 0.055960 0.000000
|
||||
-1.475800 0.000000 0.000000 0.061795 0.000000
|
||||
-1.413000 0.536142 0.000000 0.049843 0.000000
|
||||
-1.350200 1.428046 0.000000 0.034859 0.000000
|
||||
-1.287400 2.398149 0.000000 0.023627 0.000000
|
||||
-1.224600 3.784647 0.000000 0.013552 0.000000
|
||||
-1.161800 5.696583 0.000000 0.006297 0.000000
|
||||
-1.099000 7.656158 0.000000 0.002870 0.000000
|
||||
-1.036200 9.955000 0.000000 0.001142 0.000000
|
||||
-0.973400 12.357407 0.000000 0.000436 0.000000
|
||||
-0.910600 14.954254 0.000000 0.000154 0.000000
|
||||
-0.847800 17.745327 0.000000 0.000050 0.000000
|
||||
-0.785000 20.559461 0.000000 0.000016 0.000000
|
||||
-0.722200 22.783560 0.000000 0.000007 0.000000
|
||||
-0.659400 25.175865 0.000000 0.000003 0.000000
|
||||
-0.596600 26.419980 0.000000 0.000002 0.000000
|
||||
-0.533800 27.885999 0.000000 0.000001 0.000000
|
||||
-0.471000 29.029334 0.000000 0.000001 0.000000
|
||||
-0.408200 30.366556 0.000000 0.000000 0.000000
|
||||
-0.345400 31.615252 0.000000 0.000000 0.000000
|
||||
-0.282600 32.781716 0.000000 0.000000 0.000000
|
||||
-0.219800 33.731378 0.000000 0.000000 0.000000
|
||||
-0.157000 34.476014 0.000000 0.000000 0.000000
|
||||
-0.094200 35.387300 0.000000 0.000000 0.000000
|
||||
-0.031400 35.579756 0.000000 0.000000 0.000000
|
||||
0.031400 35.520194 0.000000 0.000000 0.000000
|
||||
0.094200 35.344763 0.000000 0.000000 0.000000
|
||||
0.157000 34.886460 0.000000 0.000000 0.000000
|
||||
0.219800 33.633998 0.000000 0.000000 0.000000
|
||||
0.282600 32.686511 0.000000 0.000000 0.000000
|
||||
0.345400 31.211777 0.000000 0.000000 0.000000
|
||||
0.408200 29.680451 0.000000 0.000000 0.000000
|
||||
0.471000 28.032242 0.000000 0.000001 0.000000
|
||||
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
|
||||
0.973400 12.562353 0.000000 0.000402 0.000000
|
||||
1.036200 11.184029 0.000000 0.000698 0.000000
|
||||
1.099000 10.040677 0.000000 0.001103 0.000000
|
||||
1.161800 9.369064 0.000000 0.001444 0.000000
|
||||
1.224600 9.095392 0.000000 0.001612 0.000000
|
||||
1.287400 9.256035 0.000000 0.001511 0.000000
|
||||
1.350200 9.814068 0.000000 0.001208 0.000000
|
||||
1.413000 10.945207 0.000000 0.000768 0.000000
|
||||
1.475800 12.518898 0.000000 0.000409 0.000000
|
||||
1.538600 14.409744 0.000000 0.000191 0.000000
|
||||
1.601400 16.451965 0.000000 0.000084 0.000000
|
||||
1.664200 18.589166 0.000000 0.000036 0.000000
|
||||
1.727000 20.669504 0.000000 0.000016 0.000000
|
||||
1.789800 22.804791 0.000000 0.000007 0.000000
|
||||
1.852600 24.531690 0.000000 0.000003 0.000000
|
||||
1.915400 26.182612 0.000000 0.000002 0.000000
|
||||
1.978200 27.279439 0.000000 0.000001 0.000000
|
||||
2.041000 28.571380 0.000000 0.000001 0.000000
|
||||
2.103800 29.328969 0.000000 0.000000 0.000000
|
||||
2.166600 29.897739 0.000000 0.000000 0.000000
|
||||
2.229400 30.320908 0.000000 0.000000 0.000000
|
||||
2.292200 30.065391 0.000000 0.000000 0.000000
|
||||
2.355000 29.809137 0.000000 0.000000 0.000000
|
||||
2.417800 29.340601 0.000000 0.000000 0.000000
|
||||
2.480600 28.473346 0.000000 0.000001 0.000000
|
||||
2.543400 27.679353 0.000000 0.000001 0.000000
|
||||
2.606200 26.453160 0.000000 0.000002 0.000000
|
||||
2.669000 24.424649 0.000000 0.000003 0.000000
|
||||
2.731800 22.285933 0.000000 0.000008 0.000000
|
||||
2.794600 19.958407 0.000000 0.000021 0.000000
|
||||
2.857400 17.606291 0.000000 0.000053 0.000000
|
||||
2.920200 15.420138 0.000000 0.000128 0.000000
|
||||
2.983000 13.069599 0.000000 0.000328 0.000000
|
||||
3.045800 11.036085 0.000000 0.000740 0.000000
|
||||
3.108600 9.015657 0.000000 0.001664 0.000000
|
||||
Reference in New Issue
Block a user