Changes between Version 1 and Version 2 of WhatAndWhere

Timestamp:

Feb 25, 2010, 12:10:55 PM (15 years ago)

Author:

FrederikHeber

Comment:

some more options added

WhatAndWhere

@@ -8 +8 @@
    * '''Manipulating vectors''': Vectors can be scaled, added, subtracted. Norms, distances, angles, scalar products can be calculated. Matrix transformation can be applied. And there is much more. See [source:molecuilder/src/vector.hpp].
    * '''Solving linear equations''': A wrapper for the [GSL http://www.gnu.org/software/gsl] library for solving (small) linear equations. See [source:molecuilder/src/gslvector.hpp], [source:molecuilder/src/gslmatrix.hpp] and [source:molecuilder/src/linearsystemofequations.hpp],
+   * '''Principal Axis system''': The principal axis system of a molecule can be calculated and rotation to align with this system may be applied. See [source:molecuilder/src/molecule_geometry.cpp].
+   * '''Centering/Duplicating/Mirroring molecules''': The simulation domain along with molecules can be duplicated or mirrored. See [source:molecuilder/src/
    * '''Analysing bonding structure of a molecular system''': Bonds can be detected in a given molecular system either by van-der-Waals-radii criteria or by mean bond distances between two elements from a parsed bond length table. The System can be split up into disconnected molecules (i.e. we regard the atoms as the nodes of a graph and the bonds as connecting edges). One may travel from atom to bonded neighbours and much more. See [source:molecuilder/src/bondgraph.hpp], [source:molecuilder/src/bond.hpp], [source:molecuilder/src/graph.hpp],
+   * '''Time integration''': A basic ''Verlet'' time integration is implemented. Actually, this was only incorporated for the forces evaluated by a ab initio calculation for use in time integration. See [source:molecuilder/src/molecule_dynamics.cpp].
    * '''Fragmentening a molecular system''': The system may be split up into overlapping fragments, allowing for faster computation of ground state energies by quantum chemistry packages such as PCP contained in ESPACK or [MPQC http://www.mpqc.org/]. See [source:molecuilder/src/molecule_fragmentation.cpp].
    * '''Reading and writing many different formats''': Parsers for formats such as xyz, pdb, TREMOLO's .data, mpqc are included and can be written. See [source:molecuilder/src/config.hpp].