The script is intended to be used from PyMol molecular visualization system and allows one to generate &QM_KIND, &LINK and &CELL parts of CP2K input easily. Given a molecular object name and QM part selection name (which can be defined using either approach available in PyMol) it generates output file with corresponding input groups. To […]
Visual approach to construction of &QMMM section of CP2K input file
Published in Ноябрь 16th, 2011
Posted by Peter Mamonov in Без рубрики
No Comments
Gaussian Cube files loader
Published in Ноябрь 15th, 2011
Posted by Peter Mamonov in Без рубрики
This Python module parses Gaussian cube files, produced by quite a few QM software packages, and makes volume data available as numpy array as well as some associated properties. Look at this example for api reference: Here is the module, save it as «load_cube.py» for use as in the previous example:
Метки
Последние записи
- 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
- Python script for processing FRAP image set
- Using Firefly/GAMESS-US efficiently
- Building and plotting Fukui function with FireFly and PyMol
- Visualize partial charges in PyMol
Комментарии
- comcon1 in All-atom automatic OPLS-AA topology…
- zoidberg in Инструкции по уста?…
- Natallia in All-atom automatic OPLS-AA topology…
- » OPLS-AA… in All-atom automatic OPLS-AA topology…
- Luge Zhang in All-atom automatic OPLS-AA topology…
- » Reactio… in Constructing discrete Laplacian via…
- comcon1 in All-atom automatic OPLS-AA topology…
- Luge Zhang in All-atom automatic OPLS-AA topology…
- » Quantum… in Building and plotting Fukui functio…
- » Scannin… in Using Firefly/GAMESS-US efficiently…