[Solved] Ice Ih Data Creation

[AnuragKr]

Hi,

As water data is provided in the example for MD simulation but ice Ih data is not there. I am new to this MD simulation set up so I don't have any idea How to generate a correct initial configuration for LAMMPS simulation. I have trained a model using data - H2O, PBE0TS. One more thing Ice Ih configuration should be general or data should be generated as per AIMD conditions for doing MD simulation. It will be really helpful if you could provide a resource or suggestion on how to go about it.

Thanks

[AnuragKr]

Answer -- In my scenario I needed to create a proton-disordered ice Ih structure which I was able to do using open source package - GitHub - vitroid/GenIce: A swiss army knife to generate proton-disordered ice structures.