ERG Research Group

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Compiling CP2K

Published in Май 5th, 2016
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Everyone who deals withCP2K applications faces the problem of their compilation which appears to be rather challenging. Several available guides propose different compilationinstructionsbut 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.

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Visual approach to construction of &QMMM section of CP2K input file

Published in Ноябрь 16th, 2011
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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 […]

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Gaussian Cube files loader

Published in Ноябрь 15th, 2011
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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:

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