[gmx-users] changing form of nonbonded force fields
Mark.Abraham at anu.edu.au
Wed Oct 25 01:45:29 CEST 2006
Andre Ghizoni wrote:
> Dear gromacs users,
> I would like to know how and if it is possible to change the form of the
> lennard jones potential in gromacs. What I want to do is shift the LJ
> function some R radius to the right for one species, i.e. f(r-R). In
> effect my potential is f(r)=C1/(r-R)^12-C2/(r-R)^6, where r is the true
> distance between particles. If it is not possible to do that, I would
> appreciate any suggestions on approximating this function with other
> functions that gromacs uses.
If I recall correctly, you might be able to do this with a table lookup
for LJ, however at the moment you can't use the table for only one
species. Some source code hacking might change that fairly readily.
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