Re: [ESPResSo-users] FENE+LJ bond

[address@hidden]

Dear Peter,

Actually, in the paper, the cutoff distance of LJ potential between nonbonded beads is 2.5[sigma] while the cutoff distance of LJ potential between bonded beads is 2^(1/6)[sigma]. This can't be done by your way. 

Thanks anyway!

Regards!

Ricky

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address@hidden

 

From: Peter Košovan

Date: 2019-05-21 20:44

To: address@hidden

CC: address@hidden

Subject: Re: [ESPResSo-users] FENE+LJ bond

Hi Ricky,

Just set up a FENE potential between the given pair of particles, and an LJ potential between the given particle types (probably the same type) and you get exactly what you want. This is the standard setup which is just described in a weird way in the paper that you cited.

The fene potential acts just between the two particles with a given id. The LJ potential acts between any pair of particles. If your pair of particles interacts both with fene and LJ, then you get the fene+LJ interaction.

See also the script  minimal-polymer.py in the samples directory.

peter

On Tue, May 21, 2019 at 10:37 AM address@hidden <address@hidden> wrote:

Dear Sebastian,

Thanks for your reply at first!

I want to model the hard-soft block copolymers with magnetic particles and the copolymer model I use is from this paper

   https://link.aps.org/pdf/10.1103/PhysRevE.88.022602

In this paper, the bond potential is FENE+LJ.  Beyond that, I can also find paper using FENE+LJ potentials in https://aip.scitation.org/doi/10.1063/1.458541. What's more, in LAMMPS, it also uses the FENE+LJ type fene bond.

I will use the FENE+LJ bond with bonded beads and the LJ potential with nonbonded beads.

Regards!

Ricky

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address@hidden

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Dr. Peter Košovan

Department of Physical and Macromolecular Chemistry

Faculty of Science, Charles University in Prague, Czech Republic

Katedra fyzikální a makromolekulární chemie

Přírodovědecká fakulta Univerzity Karlovy v Praze

www.natur.cuni.cz/chemistry/fyzchem/
Tel. +420221951029

Fax +420224919752