Hi<br>I am a new gromacs user. I just completed Justin's umbrella sampling
tutorial. I am doing a PMF calculation between 2 methane molecules in
water. The simulation has run fine till the g_wham step. My command is<br><br>
-- g_wham -it tpr-files.dat -if pullf-files.dat -o -hist -unit kCal -b 2000<br>
<br>
I get a warning:<br>
WARNING, no data point in bin 2 (z=0.366256) !<br>
You may not get a reasonable profile. Check your histograms!<br><br>
and my histogram contains a single peak.<br>
<br>
I have pulled my other methane 1 nm away from the first methane. I have
15 sampling windows (0.05 nm apart till 5nm and then 1 nm apart)...can
you please tell me how to correct this?<br>
<br>
Thanks<br clear="all"><br>-- <br>Rajat Desikan (Ph.D Scholar)<br>Prof. K. Ganapathy Ayappa's Lab (no 13),<br>Dept. of Chemical Engineering,<br>Indian Institute of Science, Bangalore<br>