1 .TH g_wham 1 "Thu 16 Oct 2008"
3 g_wham - weighted histogram analysis after umbrella sampling
8 .BI "-o" " profile.xvg "
9 .BI "-hist" " histo.xvg "
22 This is an analysis program that implements the Weighted
23 Histogram Analysis Method (WHAM). It is intended to analyze
24 .pdo files generated by mdrun using umbrella sampling tocreate a potential of mean force (PMF). The options are
28 name of the PMF output file
32 name of the histograms output file
36 minimum coordinate to use
40 maximum coordinate to use
43 Note: the program will throw out any data that is outside
44 of min - max. The program will output the true min and max
45 after completion, so you can use these values the next time.
50 only calculate min and max
54 number of bins to use in calculation
57 .BI "-o" " profile.xvg"
61 .BI "-hist" " histo.xvg"
67 Print help info and quit
69 .BI "-nice" " int" " 0"
73 View output xvg, xpm, eps and pdb files
75 .BI "-[no]xvgr" "yes "
76 Add specific codes (legends etc.) in the output xvg files for the xmgrace program
78 .BI "-min" " real" " 0 "
79 Minimum coordinate in profile
81 .BI "-max" " real" " 0 "
82 Maximum coordinate in profile
84 .BI "-bins" " int" " 100"
85 Number of bins in profile
87 .BI "-[no]prof" "yes "
88 Only calculate min and max
90 .BI "-temp" " real" " 298 "
94 Combine halves of profile
96 .BI "-tol" " real" " 0.01 "