Collection of input files relevant to our paper on cluster analysis.
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The directory simulations contains input files for the molecular dynamics (MD) simulations of water (at the example of the 512 molecule system) performed with the LAMMPS program package.
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For details on the ab initio MD simulations please refer to our earlier publications on water and the ionic liquid.
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The directory analysis contains an exemplary input file for the cluster analysis as implemented in TRAVIS and an additional python script for modified CSDF formalism (also implemented in TRAVIS, just given for convenience).
For further information, please contact the authors via email.