I am working on umbrella sampling with Gromacs. The procedure is based on Justin's tutorial. When I ran gmx wham -it tpr-files.dat -if pullf-files.dat -o -hist -unit kCal doing analysis, I got a histo.xvg which contains only one curve (shown in Figure 1). Isn't it supposed to be like Figure 2.? What's wrong with it? The umbrella sampling was completed by extracting every 20 initial configuration after a 500 ps puling (pulling rate is 0.01 nm/ps and total frames is 501 ). Thanks in advance.
You probably just plotted it incorrectly. You need to tell XmGrace that it's a file with multiple data sets:
xmgrace -nxy histo.xvg
You probably just plotted it incorrectly. You need to tell XmGrace that it's a file with multiple data sets:
xmgrace -nxy histo.xvg
I'm only bumping this to thank Chenlin for bringing this up, and Justin for answering! This drove me insane for hours -- I couldn't figure out what I'd done wrong. It turns out: nothing. :P
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