XMD
From Wikipedia, the free encyclopedia
[edit] XMD
XMD is a classical molecular dynamics software designed to simulate problems related to materials science. The code was developed by Jon Rifkin of University of Connecticut and is being distributed under GNU General Public License.
Source code is available in C and can be compiled using POSIX thread functions to take advantage of multi-CPU computers.
[edit] Key features
- Constant temperature simulations using velocity re-scaling algorithm
- Constant pressure simulations using either Andersen's algorithm or a simple volume "rescaling" algorithm suitable for lattice constant versus temperature calculations
- Efficient system relaxation (local minima) algorithm
- Constrain selected atoms to remain fixed in space
- Constrain selected atoms to remain in a line or plane
- Apply an unique external force to individual atoms
- Tether selected atoms to their initial positions with springs of various spring constants
- Apply velocity damping coefficients to selected atoms
- Uses pair potential, Embedded Atom Method potentials (EAM), Tersoff's Silicon-Carbide potential or Stillinger-Weber Si potential.
