CIF reader plugin for GenIce.
Project description
genice2_cif
A loader plugin for GenIce2 to read CIF file or to obtain structures in Zeolite DB.
version 0.4.0
Requirements
- cif2ice>=0.2.2
- GenIce2
- validators
Installation from PyPI
% pip install genice2_cif
Manual Installation
System-wide installation
% make install
Private installation
Copy the files in genice2_cif/formats/ into your local formats/ folder.
Usage
* To convert a local cif file to Gromacs format,
% genice2 cif[RHO.cif] > RHO.gro
* Some zeolites share the network topology with low-density ices. If you want to retrieve a zeolite ITT structure from [IZA structure database](http://www.iza-structure.org/databases) to prepare a low-density ice, try the following command:
% genice2 zeolite[ITT] > ITT.gro
Test in place
% make test
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Source Distribution
genice2_cif-0.4.0.tar.gz
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