From: ÂÀÐ¡Ó¨ (lv-xy11_at_mails.tsinghua.edu.cn)
Date: Wed Jun 24 2015 - 02:27:35 CDT
If a two-dimension us along angle, wham command should be like below to get free energy along x and y,
wham-2d Px[=0|pi|val] hist_min_x hist_max_x num_bins_x \
Py[=0|pi|val] hist_min_y hist_max_y num_bins_y \
tol temperature numpad metadatafile freefile \
Now I perform the umbrella sampling with three-dimension reaction coordinate, however, I want to calculate the Potential of Mean Force along image index with wham program.
Do anybody know how to set the parameter to get free energy along image number instead of x, y, z? wham-2d can do that? Because I cann't find command like wham-3D?
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