NAME
g_wham - weighted histogram analysis after umbrella sampling
VERSION 4.0.1
SYNOPSIS
g_wham -o profile.xvg -hist histo.xvg -[no]h -nice int -[no]w -[no]xvgr
-min real -max real -bins int -[no]prof -temp real -[no]flip -tol real
DESCRIPTION
This is an analysis program that implements the Weighted Histogram
Analysis Method (WHAM). It is intended to analyze .pdo files generated
by mdrun using umbrella sampling tocreate a potential of mean force
(PMF). The options are
-o name of the PMF output file
-hist name of the histograms output file
-min minimum coordinate to use
-max maximum coordinate to use
Note: the program will throw out any data that is outside of min - max.
The program will output the true min and max after completion, so you
can use these values the next time. or you can use:
-noprof only calculate min and max
-bins number of bins to use in calculation
FILES
-o profile.xvg Output
xvgr/xmgr file
-hist histo.xvg Output
xvgr/xmgr file
OTHER OPTIONS
-[no]hno
Print help info and quit
-nice int 0
Set the nicelevel
-[no]wno
View output xvg, xpm, eps and pdb files
-[no]xvgryes
Add specific codes (legends etc.) in the output xvg files for the
xmgrace program
-min real 0
Minimum coordinate in profile
-max real 0
Maximum coordinate in profile
-bins int 100
Number of bins in profile
-[no]profyes
Only calculate min and max
-temp real 298
Temperature
-[no]flipno
Combine halves of profile
-tol real 0.01
Tolerance
SEE ALSO
gromacs(7)
More information about GROMACS is available at
<http://www.gromacs.org/>.
Thu 16 Oct 2008 g_wham(1)