I’m trying to run lammps with the following command.
fix bb7 ligand bond/break 10 7 0.5 prob 0.5 49829
I got this error “Fix bond/break requires special_bonds = 0,1,1 (…/fix_bond_break.cpp:138)”. The erros is a restriction of the current fix bond/break implementation as the lammps errors page says.
To fix it, I try to add a special_bonds command
special_bonds lj 0 1 1 angle yes dihedral yes
But I still get this errors. Adding the special_bonds does not work. I don’t know why. Would you please tell me how to fix this?
special_bonds lj 0.0 1.0 1.0 coul 0.0 1.0 1.0 angle yes dihedral yes
Thanks. It works now. I don’t involve the Coulombic interaction in the simulation. So I think it’s not necessary to add it in the special bonds.
Thanks. It works now. I don't involve the Coulombic interaction in the
do you mind letting us know, why does it work now?
simulation. So I think it's not necessary to add it in the special bonds.
1) it is not fix bond/break, but the physics of your model that
determines what settings for special_bonds you need to use.
2) the error message you report is from an outdated LAMMPS version.
the restriction it warns about doesn't exist anymore, IIRC.