[gmx-users] Modified Lennard Jones potential

avinash kumar avinashk.iit.kgp at gmail.com
Sun Jan 20 18:58:07 CET 2008

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.

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?
Please guide me on this.

Avinash Kumar

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