The following application solves 1d Schrodinger equation in user defined potential. The app is written in Python and uses Numpy,SciPy for linear algebra and Matplotlib for visualization. The program can be used as a standalone application as well as python module implementing relevant calculations. Atomic units are used througout the interface. The precision of calculations […]
1D Schrodinger equation in arbitrary potential
Published in Апрель 25th, 2014
Posted by Peter Mamonov in Без рубрики
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Nanotubes generating script for PyMol
Published in Ноябрь 16th, 2011
Posted by Peter Mamonov in Без рубрики
The script generates nanotubes of arbitrary structure. See related media in the end of the page. To use it, save script to some file, then load into PyMol with the command: PyMol> run /path/to/script.py then issue the command: PyMol> ntgen obj_name, n, m, l This will produce an object «obj_name», containing SWNT characterized by two […]
Метки
Последние записи
- MD Practice #1 — making toy force field
- Теория молекулярно-динамических расчетов (видео)
- Малый практикум по квантовой химии
- Compiling CP2K
- OPLS-AA patch for different types of molecules
- Reaction-diffusion systems in 2D space with python
- Constructing discrete Laplacian via sparse matrix
- All-atom automatic OPLS-AA topology generator
- Scanning PES ab initio and in MM
- Quantum chemistry information page
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