Dihedral charmm is incompatible with Pair style

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1

Hello Users,

I’m trying to use pair_style lj/gromacs with a dihedral_style charmm but I’m getting the error:

Dihedral charmm is incompatible with Pair style

The force field uses those equations so I’m wondering if there is a work around?

Thanks

2

Hello Users,

I'm trying to use pair_style lj/gromacs with a dihedral_style charmm but I'm
getting the error:

Dihedral charmm is incompatible with Pair style

The force field uses those equations so I'm wondering if there is a work
around?

it cannot do the *exact* equations, since charmm dihedrals
have a somewhat unusual way to do 1-4 exclusions.

a) you can use one of the lj/charmm pair styles instead of lj/gromacs
    remember that 1-4 exclusions are "special" with this.

b) you can generate your own charmm/compat dihedral style,
   by removing the code that is required for compatibility with
   the lj/charmm pair styles.

c) you can use the table dihedral style.

axel.