Hi 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
-- g_wham -it tpr-files.dat -if pullf-files.dat -o -hist -unit kCal -b 2000 I get a warning: WARNING, no data point in bin 2 (z=0.366256) ! You may not get a reasonable profile. Check your histograms! and my histogram contains a single peak. 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? Thanks -- Rajat Desikan (Ph.D Scholar) Prof. K. Ganapathy Ayappa's Lab (no 13), Dept. of Chemical Engineering, Indian Institute of Science, Bangalore
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