[gmx-users] Surface Tension: equation and tail corrections?

Eric Smoll ericsmoll at gmail.com
Thu Jun 7 00:25:10 CEST 2018

Hello GROMACS users,

I am using gromacs 2018.1

The manual and the gmx energy help page does not explicitly explain how the
"(surface tension) x (surface number)" is calculated.  I assume it is
equation 3.69:
L_{z} ( P_{zz}(t) - ( 0.5*P_{xx}(t) + 0.5*P_{yy}(t) ) )

Has anyone implemented a tool to compute analytical tail corrections for
the surface tension of a system with a slab structure? Assuming the there
are no excluded pairs beyond the cutoff, it seems like you can calculate
these corrections from "gmx density" number-density profiles and topology
information on the dispersive LJ term of all unique atomtypes.


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