[gmx-users] All atom coordinates for Test Particle Insertion
sakiru.badmos.14 at ucl.ac.uk
Sun Apr 2 07:31:32 CEST 2017
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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