[lammps-users] AMBER forcefield

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1

Hi,

I am trying to use the AMBER force field in LAMMPS. The dihedral term has a form similar to CHARMM. When I use dihedral_charmm I am also required to use pair_lj_charmm_coul_long, but I don't want a smoothed LJ function. I tried to write a new function but could not get it to work. Are there any other work arounds that I could use.

Thanks,

Nick

2

For AMBER is the weighting on 1-4 pairwise interactions
within the dihedral always 0.0 ? If so, I suppose we could
allow the dihedral_style charmm to be used w/out the
pair charmm potential.

Steve

3

The weighting is always 0.0

Nick

4

Nick - just posted a patch that allows dihedral style chamm to
be used w/out a CHARMM pair style, if the weighting factors
are all 0.0. I.e. you should now be able to use it for AMBER ff
simulations.

Steve