Description:

genicecif 0.2.1

genice-cif
A GenIce plugin to import CIF file.
(version 0.2.1)
Requirements
% make prepare

will install required packages via pip.

cif2ice>=0.2.2
GenIce>=0.25

Installation
System-wide installation
Install via pip.
% pip install genice_cif

Private installation
Not supported.
Usage


To convert a local cif file to Gromacs format,
% genice 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 to prepare a low-density ice, try the following command:
% genice zeolite[ITT] > ITT.gro


Test in place
% make test

License

For personal and professional use. You cannot resell or redistribute these repositories in their original state.

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