Purpose:
Create bead-spring chains for LAMMPS input.
Description:
The chain tool creates random, overlapping bead-spring (FENE) chains and writes them out as a LAMMPS data file. They need to be simulated with a soft potential in LAMMPS to un-overlap them before they form a proper melt.
The chain constructor uses the total number of monomers and the Lennard-Jones reduced density to create a simulation box of the appropriate size. Optionally, the box shape can also be specified.
The build() method creates N chains, each with M monomers. It can be invoked multiple times to create sets of chains with different properties. The starting point of each chain is chosen randomly, as is the position of subsequent monomers. The seed value sets the random number generator used for coordinate generation.
The mtype, btype, blen, and dmin settings affect how the chain and its monomers are created. Dmin is the minimum distance allowed between a new monomer and the monomer two before it, so it determines the stiffness of the chain. Each monomer is assigned a molecule ID as it is created, in accord with the id setting.
Once N total monomers have been created, the ensemble of chains is written to a LAMMPS data file via the write() method.
Usage:
c = chain(N,rho) setup box with N monomers at reduced density rho c = chain(N,rho,1,1,2) x,y,z = aspect ratio of box (def = 1,1,1)
c.seed = 48379 set random # seed (def = 12345) c.mtype = 2 set type of monomers (def = 1) c.btype = 1 set type of bonds (def = 1) c.blen = 0.97 set length of bonds (def = 0.97) c.dmin = 1.02 set min dist from i-1 to i+1 site (def = 1.02)
c.id = "chain" set molecule ID to chain # (default) c.id = "end1" set molecule ID to count from one end of chain c.id = "end2" set molecule ID to count from either end of chain
c.build(100,10) create 100 chains, each of length 10
can be invoked multiple times interleaved with different settings must fill box with total of N monomers
c.write("data.file") write out all built chains to LAMMPS data file
Related tools:
Prerequisites: none