Fix bug in cassandra-gcmc and added CIF file

mosdef-hub / mosdef-workflows

Sample molecular simulation workflows using a MoSDeF and community tools

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Fix bug in cassandra-gcmc and added CIF file #39

Open potus28 opened 2 years ago

potus28 commented 2 years ago

I fixed a small bug in the Cassandra GCMC example where the box size for the adsorption part of the simulation would increase by a factor of 10 with each pass through the loop. Also, I changed loading the zeolite as a PDB to loading it as a CIF.

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