VDW energy in CHARMM force field

From: Gan, Yong (ganyong_at_gmail.com)
Date: Tue Jul 25 2006 - 15:49:37 CDT


I have a question about the nonbonded potential in CHARMM.

In the par_all27_prot_lipid.inp file, the LJ potential is defined as

V(Lennard-Jones) = Eps,i,j[(Rmin,i,j/ri,j)**12 - 2(Rmin,i,j/ri,j)**6].

But, some papers say CHARMM uses the LJ 6-12 potential, i.e.

V(Lennard-Jones) = Eps,i,j[(Rmin,i,j/ri,j)**12 - (Rmin,i,j/ri,j)**6].

Which is right?

Moreover, can anybody tell me how to add LJ potential parameters of a
new atom type to the par_all27_prot_lipid.inp?

Thanks a lot!


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