[gmx-users] Formula for 9-3 wall potential

Jacob Alan Spooner Jacob.Spooner at ufv.ca
Fri Jan 26 01:48:16 CET 2018

Dear GROMACS users,

I am attempting some simulations using the wall option with the 9-3 potential.  The manual is very brief on this topic and does not explicitly show the form of this potential.  If anybody is familiar enough with using the 9-3 walls, am I correct to assume the interaction between a particle and the wall is calulated as follows:

U_lj = (2Pi/3) (rho*epsilon*sigma^3) ((2/15)(sigma/z)^9-(sigma/z)^6)

where rho is the wall density and z is distance from particle to the wall.  Any help is greatly appreciated.

Jake Spooner

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