[gmx-users] Formula for opls potential in gromacs

Markus O Kaukonen mokaukon at cc.helsinki.fi
Thu Nov 11 09:17:30 CET 2004

Dear All,

How does the recommended formula for the potential energy
using gromacs with opls force field look like ?

For example is the LJ part as V_lj=4*eps*([s/r]**12-[s/r]**6)
RB dihedral function as 4.59 in the manual (without gamma-angle??).

Best Wishes, Markus
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