Everyone who deals with CP2K applications faces the problem of their compilation which appears to be rather challenging. Several available guides propose different compilation instructions but the choice of the best one is not evident. Here we provide a guide that would allow you to develop your own CP2K build protocol.
Visual approach to construction of &QMMM section of CP2K input file
Published in Ноябрь 16th, 2011
Posted by Peter Mamonov in Без рубрики
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 […]
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
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- 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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