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We are conducting research on the mechanical properties and multiphysics of materials with atomistic modeling and ab initio calculation.


Developed codes and technical note for installation

MDSPASS
(Molecular Dynamics Simulation Package for Analysis of Solid Systems)

A molecular dynamics simulation package written by Fortran90.
Main features include

  • User-friendly input file formats (simulation condition/initial configuration)
  • Various interatomic potential models (LJ, Morse, EAM, MEAM, Tersoff, Brenner, Shell Model)
  • Ensembles of constant temperature (velocity scaling/Nose method) and/or constant pressure (stress).
  • Several algorithms for structural relaxation.
  • Output file formats for XCrysDen and Atomeye, VASP (POSCAR).


MDSPASS2

A molecular dynamics simulation package with real-time 3D drawing written by GLUT/GLUI/C++ (preparing for release).
Main features include

  • 3D drawing by GLUT during an MD run.
  • GUI control by GLUI.
  • Quasicontinuum(QC) method by Tadmor et al.
  • Easy constructino of initial configuration. Convenient for Multi-Wall CNTs.
  • GPGPU (in development).


Screenshot of MDSPASS2 (click to enlarge)

TBMD

A Tight-Binding MD package.


[Technical note] Bug fix of GLUI 2.36

For some systems, double-clicking in File Browser (selection of a file) does not work. This problem occurs in Fedora 13 for example. To fix this, edit the following line in glui_list.cpp (126th line);

if (last_line == curr_line && (ms - last_click_time) < 300) {

to

if (last_line == curr_line && (int)(ms - last_click_time) < 300) {