Slip spring model

Hello,

I’m thinking about implementing “slip springs” coarse grained polymer melt model ( ref. https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.109.148302 )
in LAMMPS.

It requires frequent MC steps - bond creation, deletion (bonds act as GCMC particles) and movement of bonds along chains.

So the main question is - from your point of view, is it better to implement it as a MC fix (using some parts of fix bond/create, bond/break and gcmc) or as a pair style with these bond interactions embedded in it?

Thanks,

Alex

Hello,

I'm thinking about implementing "slip springs" coarse grained polymer melt model ( ref. https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.109.148302 )
in LAMMPS.

It requires frequent MC steps - bond creation, deletion (bonds act as GCMC particles) and movement of bonds along chains.

So the main question is - from your point of view, is it better to implement it as a MC fix (using some parts of fix bond/create, bond/break and gcmc) or as a pair style with these bond interactions embedded in it?

sounds like a fix to me as it doesn't seem to be tied to any specific
pairwise potential functional form.
have you checked out fix bond/react? it has been added to LAMMPS not
so long ago and can handle more complex situations than the fixes you
mentioned.

axel.