lammps/tools/mesont

=== USER-MESONT tools ===
===============================

The programs in this folder can be used to analyze the 
output of simulations using the CNT mesoscopic force 
field (USER-MESONT).

dump2vtk.cpp converts output written in *.dump format (the 
sequence of columns must be "ATOMS id type x y z Es Eb Et 
Ek ix iy iz", the same as in the examples at examples\USER\mesont) 
into VTK format that can be visualized as a set of tubes in 
Paraview (or other packages). The executable takes 3 parameters: 
system.init - an input file with information about connections 
between cnt nodes, config.dump - LAMMPS output with snapshots, 
out - output folder for writing VTK files (must exist).

Code TMDPotGen is designed to generate ASCII text files TPMSSTP.xrs 
and TPMA.xrs containing tabulated tubular potentials for 
single-walled CNTs with a given chirality (m,n). The input 
parameters for the code must be provided in the form of an ASCII 
text file TMDPotGen.xdt. The output of the code are files TPMSSTP.xrs 
and TPMA.xrs. All parameters in the tables are given in metal units. 
The generation of the tables takes approximately 4 hours.

Code TMDGen is designed to generate initial samples composed of 
straight and dispersed nanotubes of given chirality and length at 
a given material density. In the generated samples, nanotubes are 
distributed with random positions and orientations. Both periodic 
and free boundary conditions are available along each axis of the 
system. The input parameters for the code must be provided in form 
of an ASCII text file TMDGen.xdt and include the following:
  LS0: sample size along z- and y-directions (A)
  HS0: sample size along z-direction (A)
  DS0: material density (g/cm^3)
  BC_X0: Type of boundary conditions along x-direction (0, Free; 1, Periodic)
  BC_Y0: Type of boundary conditions along y-direction (0, Free; 1, Periodic)
  BC_Z0: Type of boundary conditions along z-direction (0, Free; 1, Periodic)
  ChiIndM: First chirality index of nanotubes
  ChiIndN: Second chirality index of nanotubes
  LT0: Nanotube length (A)
  SegType: Parameter that defines how a nanotubes will be divided into 
    segments(0, NSeg0 will be used; 1, LSeg0 will be used)
  NSeg0: Number of segments in every nanotube. Used if SegType = 0. Then 
    LSeg0 = LT0 / NSeg0
  LSeg0: Length of segments in every nanotube. Used if SegType = 1. Then 
    NSeg0 = [ LT0 / LSeg0 ]
  DeltaT: Minimum gap between nanotube walls in the generated sample (A)
  NAmax: Maximum number of attempts to add new nanotube to the sample
  GeomPrec: Precision of calculations (dimensionless).
The output of the code is an  ASCII text file TMDSample.init written in the 
LAMMPS format compatible with cnt atomic style. All parameters in the sample 
files generated with TMDGen are given in metal units.


This packages were created by Maxim Shugaev (mvs9t@virginia.edu)
at the University of Virginia and by Alexey N. Volkov (avolkov1@ua.edu)
at the University of Alabama.