"Pizza.py WWW Site"_pws - "Pizza.py Documentation"_pd - "Pizza.py Tools"_pc :c

:link(pws,http://pizza.sandia.gov)
:link(pd,Manual.html)
:link(pc,Section_tools.html)

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patch tool :h3

[Purpose:]

Create patchy Lennard-Jones particles for LAMMPS input.

[Description:]

The patch tool creates large multi-atom particles 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
ensemble.

The individual particles consist of a collection of Lennard-Jones
atoms of various types.  By defining force field coefficients
appropriately, specific atoms can be made attractive or repulsive, so
that "patches" of atoms on the particle surface are reactive.  The
"Pizza.py WWW site"_pws has example images and movies of simulations
using such particles.  A "paper"_#Glotzer by "Sharon Glotzer's
group"_glotzer at U Michigan describing a variety of patchy particle
models was the motivation for this tool.

:link(glotzer,http://www.engin.umich.edu/dept/che/research/glotzer)

The patch constructor takes a volume fraction as an argument to determine
how densely to fill the simulation box.  Optionally, the box shape can
also be specified.

The build() method creates N particles, each of speficied style and
with specified atom types.  Several styles are available and new ones
can easily be added to patch.py.  You will need to look in patch.py
for the details of what each style represents.  For example, "hex2"
uses a C60 bucky ball as a template and creates hexagonal 6-atom
patches (atoms of a different type) on either side of the ball.

The build() method can be invoked multiple times to create collections
of particles.  The position and orientation of each particle is chosen
randomly.  The seed value sets the random number generator used for
coordinate generation.

The ensemble of chains is written to a LAMMPS data file via the
write() method.

[Usage:]

p = patch(vfrac)           setup box with a specified volume fraction
p = patch(vfrac,1,1,2)     x,y,z = aspect ratio of box (def = 1,1,1) :pre

p.seed = 48379		   set random # seed (def = 12345)
p.randomized = 0	   1 = choose next mol randomly (def), 0 = as generated
p.dim = 2		   set dimension of created box (def = 3)
p.blen = 0.97              set length of tether bonds (def = 0.97)
p.dmin = 1.02              set min r from i-1 to i+1 tether site (def = 1.02)
p.lattice = \[Nx,Ny,Nz\]     generate Nx by Ny by Nz lattice of particles
p.displace = \[Dx,Dy,Dz\]    displace particles randomly by +/- Dx,Dy,Dz :pre

  randomized means choose molecules in random order when creating output
  if lattice is set, Nx*Ny*Nz must equal N for build (Nz = 1 for 2d)
  lattice = \[0,0,0\] = generate N particles randomly = default
  displace = \[0,0,0\] = default
  displacement applied when writing molecule to data file :pre

p.build(100,"hex2",1,2,3)  create 100 "hex2" particles with params 1,2,3 :pre

  can be invoked multiple times
  keywords:
    c60hex2: diam,1,2,3 = C-60 with 2 hex patches and ctr part, types 1,2,3
    hex2: diam,1,2 = one large particle with 2 7-mer hex patches, types 1,2
    hex4: diam,1,2 = one large particle with 4 7-mer hex patches, types 1,2
    ring: diam,N,1,2 = one large part with equatorial ring of N, types 1,2
    ball: diam,m1,m2,1,2,3 = large ball with m12-len tethers, types 1,2,3
    tri5: 1,2 = 3-layer 5-size hollow tri, types 1,2
    rod: N,m1,m2,1,2,3 = N-length rod with m12-len tethers, types 1,2,3
    tri: N,m1,m2,m3,1,2,3,4 = N-size tri with m123-len tethers, types 1-4
    trid2d: N,r,1 = 3d equilateral tri, N beads r apart, type 1, no bonds
    hex: m1,m2,m3,m4,m5,m6,1,2,3,4,5,6,7 = 7-atom hex with m-len tethers, t 1-7
    dimer: r,1 = two particles r apart, type 1, no bond
    star2d: N,r,1 = 2d star of length N (odd), beads r apart, type 1, no bonds
    box2d: N,M,r,1 = 2d NxM hollow box, beads r apart, type 1, no bonds
    tritet: A,m = 4-tri tet with edge length A, tri type m
    tribox: Alo,Ahi,Blo,Bhi,Clo,Chi,m = 12-tri box with side lengths A,B,C & m
    linebox: Alo,Ahi,Blo,Bhi,m = 4-line 2d rectangle with random side lengths
                                 from Alo to Ahi and Blo to Bhi, line type m
    linetri: Alo,Ahi,Blo,Bhi,m = 3-line 2d triangle with random base
                                 from Alo to Ahi and height Blo to Bhi, type m :pre

p.write("data.patch")      write out system to LAMMPS data file :pre

[Related tools:]

"chain"_chain.html, "data"_data.html

[Prerequisites:] none

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:link(Glotzer)
[(Glotzer)] Zhang and Glotzer, NanoLetters, 4, 1407-1413 (2004).
