[gmx-users] Modified Lennard Jones potential

Mark Abraham Mark.Abraham at anu.edu.au
Sun Jan 20 22:36:00 CET 2008

avinash kumar wrote:
> Thanks David for your reply,
> However some doubts still remain in my mind. You said I can use a
> tabulated form of a potential for LJ interactions. From what I can
> make out is that I am supposed to manually vary the LJ parameters C6
> and C12 in the force field parameter files , that is .itp files. Have
> I got you correctly? If yes then it can be implemented using changing
> the parameters manually in the directory.

No. Did you look in the manual for tabulated functions?

> What I couldnot understand is that what do you mean when you say use
> "the built in shift potential". How to do it and where exactly in the
> manual will I find its usage?

Did you try searching the manual for suitable keywords?


More information about the gromacs.org_gmx-users mailing list