[gmx-users] Test particle insertion for all atom force field

Badmos, Sakiru sakiru.badmos.14 at ucl.ac.uk
Thu Apr 6 13:06:12 CEST 2017

Hi everyone,

                  I want to calculate excess chemical potential for some molecules in water. I found a tutorial on this but it was on methane (united atom). The insertion of the test particle requires that it is included as the last atom in the .gro file with coordinate 0.000 0.000 0.000. This works for United atom. How do I do this for molecule like CO2 with three atoms?

             Thank you as you help.


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