PyMOlyze 2.0

  Сообщить об ошибке         Сообщить о новой версии         Дополнить описание

Описание программы PyMOlyze

PyMOlyze project can analyze the results of quantum chemistry (DFT) calculations. Gaussian 03 and Jaguar 6.0 files are supported.
The following analyses are available for user-defined molecular fragments:
· Mulliken Population Analysis (MPA)
· C-squared Population Analysis (SCPA)
· Density of States (DOS) plots
· Overlap Population Analysis
· Overlap Population DOS
PyMOlyze was inspired by AOMix, which is a console-based, Windows-only program that has features including (and in addition to) those listed above. I wrote PyMOlyze because I wanted a user-friendly Linux program to do MPA for each molecular orbital of Gaussian calculations. If PyMOlyze doesn't address your needs, check out AOMix (or shoot me an email and we'll talk).
Python, the python extensions to Qt and Qwt (PyQt and PyQwt), and some C++ functions (for speed optimizations) were used to create PyMOlyze; therefore it should run on pretty much any modern platform with minor modifications. It has only been tested on Windows XP, Windows 2000, and Gentoo Linux, but there is no reason for it not to be supported on any platform with python, PyQt, and PyQwt available.

· Ключевые особенности и характеристики PyMOlyze 2.0

· Ограничения PyMOlyze 2.0

· Специальные требования PyMOlyze 2.0

· История версий и изменений PyMOlyze

· OpenGL 3D rendering
· Atom is highlighted in 3D when choosing an atom/orbital for population analysis
· Observe structural changes during an optimization
· Cartesian coordinate editor (any step of the optimization)
· Functions for translating or rotating a molecule
· Center molecule on an atom
· Rotate molecule so that two atoms are along an axis
· Rotate moelcule so that three atoms lie in a plane
· Save structures as XYZ, PDB, internal coordinates, etc.
· Charge Decomposition Analysis (using the method developed by Frenking et al.)
· Fragment Analysis to study bonding interactions by determining contributions of fragment MOs to molecular MOs

· Описание и дополнения от редакторов и пользователей сайта

Связанные статьи, обзоры и новости