CHARMM

Hi LAMMPS users,

I am using pair_style lj/charmm/coul/long for implementation of Charmm General Force field,

PARAMETER FILE

the weighting is implicit in the parameters. please see the
documentation of the charmm dihedral style and the special_bonds
command.

Hi Axel sir,

Thanks for the reply,

I am using pair_style lj/charmm/coul/long , dihedral_style charmm and special_bonds charmm (0.0 0.0 0.0)

  1. If the dihedral weighting factor is 1.0, then 1-4 interactions are calculated for once. Is this correct?

what happens if my pair_style is charmm and weighting factor is 0.0?

  1. special_bonds 0.0 0.0 1.0 , then 1-4 interactions are calculated twice ?

Thanks,

Karteek Kumar

Hi Axel sir,

Thanks for the reply,

there is no point in repeating the question. as i wrote, the
information of what happens is given in great detail in the relevant
sections of the manual. all i can write here would be just taken from
there, so please go and read it up.

thanks,

axel.