Multiple weighting factor for special bonds

LAMMPS LAMMPS Mailing List Mirror
1

Hi Axel and Steve,

Suppose I have two dihedral in the same molecule let say,

A-B-C-D and D-E-F-G with two weighting factor of 0.5 and 0.3 for LJ interactions respectively, then how to incorporate such scenario in lammps?

I am trying to simulate a molecule where such situation occurs and I found that special_bond with dihedral yes and no, both scenario is not helping.

I do not want to use lj/charmm pair_style because of its smoothning function. Is there a way that I can use pair_style lj/cut/coul/long and get two different weighting factor for two different dihedrals.

Thanks

Ateeque

2

How about changing the force constant of one of them by 3/5 and use 0.5 setting for both?

Best regards
Vikas

3

LAMMPS-ICMS has support for that via using pair_style hybrid and assigning different special flags to different sub-styles. This is code that will eventually be merged into upstream, but that has not yet happened. Steve and I are busy with other duties…