| GMX-AWH(1) | GROMACS | GMX-AWH(1) |
gmx-awh - Extract data from an accelerated weight histogram (AWH) run
gmx awh [-f [<.edr>]] [-s [<.tpr>]] [-o [<.xvg>]] [-fric [<.xvg>]]
[-b <time>] [-e <time>] [-[no]w] [-xvg <enum>] [-skip <int>]
[-[no]more] [-[no]kt]
gmx awh extracts AWH data from an energy file. One or two files are written per AWH bias per time frame. The bias index, if more than one, is appended to the file, as well as the time of the frame. By default only the PMF is printed. With -more the bias, target and coordinate distributions are also printed. With -more the bias, target and coordinate distributions are also printed, as well as the metric sqrt(det(friction_tensor)) normalized such that the average is 1. Option -fric prints all components of the friction tensor to an additional set of files.
Options to specify input files:
Options to specify output files:
Other options:
gmx(1)
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2023, GROMACS development team
| October 19, 2023 | 2023.3 |