Is there a better way to carry out Primitive Path Analysis by Kremer-Grest model?

Steve

I’m glad for your reply

I’m sorry for I should give more detials about Primitive Path Analysis(PPA)

The implementation of PPA into a simulation code is :
First, the chain ends are fixed in space. (So bonded atom couldn’t be collapsed)
Then, the intrachain EV interactions are disabled, and the interchain EV interactions are retained.
Therefore, the bonded monomers interact with each other only via the FENE potential,which has a minimum at r=0.
Finally, the energy of the system is minimized by the equilibration of the system at a temperature close to zero.

Without thermal fluctuations and intrachain EV interactions, the bond springs try to reduce the bond length to zero and pull the chains taut
The interchain EV interactions provide an energy barrier for chain crossings and thereby ensure that different chains do not cut through one another.

I have tried my thougt, i.e. I comment code in src/bond_fene.cpp,

and I get the similar results comparing to Kremer et al

In fact, Martin Kroger said they could carry out PPA by lammps(Phys. Rev. E, 2009, 80(3): 031803)

So, I just want to ask is there a easier way to do this?

Steve

I'm glad for your reply

I'm sorry for I should give more detials about Primitive Path Analysis(
PPA)

The implementation of PPA into a simulation code is :
First, the chain ends are fixed in space. (So bonded atom couldn't be
collapsed)
Then, the intrachain EV interactions are disabled, and the interchain EV
interactions are retained.
Therefore, the bonded monomers interact with each other only via the FENE
potential,which has a minimum at r=0.
Finally, the energy of the system is minimized by the
equilibration of the system at a temperature close to zero.

Without thermal fluctuations and intrachain EV interactions, the bond
springs try to reduce the bond length to zero and pull the chains taut
The interchain EV interactions provide an energy barrier for chain
crossings and thereby ensure that different chains do not
cut through one another.

I have tried my thougt, i.e. I comment code in src/bond_fene.cpp,

and I get the similar results comparing to Kremer et al

In fact, Martin Kroger said they could carry out PPA by lammps(
Phys. Rev. E, 2009, 80(3): 031803)

So, I just want to ask is there a easier way to do this?

​what about setting epsilon to 0.0?​ there is no LJ interaction when the
interaction energy is zero.

axel.