[gmx-users] How to use g_rdf with -com?
C. D. Poon
cdpoon at unc.edu
Wed May 17 21:19:12 CEST 2006
In the Gromacs tutorial, the radial distribution function of 216 water
molecules in a box can easily be calculated by g_rdf around the oxygen
atom of the water molecule. It is straight forward to use the index
file with one group (OW) in it for the calculation.
I have a box of benzene. As you can imagine, I must use the center of
mass of benzene to calculate the radial distribution function. However,
I do not seem to understand how to use the -com option in the g_rdf
command. Can anyone share your experience in using g_rdf with -com option?
Thanks in advance,
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