[gmx-users] All atom coordinates for Test Particle Insertion

Badmos, Sakiru sakiru.badmos.14 at ucl.ac.uk
Sun Apr 2 07:31:32 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 its included 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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