[gmx-users] Spacing between adjacent umbrella sampling windows

[Arunima Shilpi]

Hello sir

In Umbrella sampling I have considered 0.15nm spacing between sampling
windows. I have query as to whether the frames selected should in the
increasing order or the selection of the frames can be random. Here I am
providing the details of the frames
selected.

S.No Frames   dist   d_dist(nm)

0.     269          4.33    0
1.     118          4.48    0.15
2.     132          4.69    0.19
3.     489          4.84    0.15
4.     152          5.00    0.16
5.     167          5.15    0.15
6.     174          5.30    0.15
7.     183          5.45    0.15
8.     380          5.63    0.18
9.     411          5.75    0.12
10.   422          5.93    0.18
11.   446          6.06    0.16
12.   375          6.22    0.16
13.   252          6.37    0.15
14.   274          6.52    0.15
15.   453          6.67    0.15
16.   458          6.83    0.16

 Here you can see the first frame is selected from 269 while the next frame
is 118

I request you to kindly guide me as to whetehr frame selection is correctly
done.

Regards
Arunima