|
|
|
| e-Pub |
Previous | 
Home
Section: New Software and Platforms
SAMSON-Crystal-Study-Pack
Keywords: Algorithm - Nanosystems - 3D - 3D modeling - Physical simulation
Functional Description: CrystalConstrainer : Constrains borders of a crystal. The crystal should be alignes on xyz axes. The margen defines the maximum distance to the bonding box border for which atoms are constrained. Can use the current positions as constrained pos or some fixed one. Can Constrain each pair of plans separately or by couples (e.g. XY)
CrystalProber : Get some statistics about a crystal. Compute for now the X, Y and Z lattice parameters. Can remove a margen to discard atoms at the border
CrystalRigidityProber : Analyze some crystal properties related to the rigidity and based on forces, such as the Young modulus, Poisson's ration, elastic constants, stiffness, etc.
Keating : Implement the Keating force field. Compute energy and forces according to positions. Follows anikin2011keating
nonharmonic Keating : Develop a nonharmonic Keating model as proposed in Rucker1995anharmonic. As parameter file it uses a .nhk extension. As parameters, it require a nu and theta0 value in addition to the equilibrium distances for each atom type. Also, it requires a0 distances for pairwise atoms, in addition to the alpha and beta parameters.
generalized harmonic Keating : Develop a generalized harmonic Keating force field as proposed in mojica2010modelisation. This model generalizes to atoms of columns III and V of the periodic table. The systems are anisotropics, with specific bond lengths and angles when involving the z direction.
CrystalCharacterizer : Provides functionalities to characterise a crystal.
CrystalVisualizer : Provides functionalities to visualize a crystal. Choose the pointing direction of the eye, according to some representative directions of the crystal mesh. Choose the orientation in the camera planer.