[gmx-users] g_wham 4.67 version output query

Agnivo Gosai agnivogromacs14 at gmail.com
Mon Dec 8 18:35:22 CET 2014

Dear Users

I am doing an umbrella sampling following the Lemkul tutorial. I noticed
that while using g_wham for the 1st time in 2 of my study cases I get as an
output a file called pmfintegrated.xvg.

My command line is

g_wham_d -it tpr-files.dat -if pullf-files.dat -o PMF.xvg -hist
HISTOGRAM.xvg -unit kCal -v

I get the PMF.xvg having unit of energy as kCal/mol and due to improper
sampling as evident from the Histogram plot , my PMF profile is having

However , automatically , another file got generated whose energy unit is
kJ/mol , also the plot is a lot smoother and without any discontinuity. I
checked the GROMACS 4.6.7 manual and am feeling confused as there is no
mention of this output.

I am including all the images. PMF1 = Case 1 , PMF2 = Case 2 and
pmfintegrated.png contains both the cases.

Kindly explain the possible reason behind this.

Thanks & Regards
Agnivo Gosai
Grad Student, Iowa State University.

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