CIF reader plugin for GenIce.
Project description
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
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