[CP2K-user] [CP2K:17832] Help with running FIST simulation

[Kit Joll]

Dear CP2K community,

I am a new PhD student in computational chemistry at UCL and also new to 
using CP2K. I am currently attempting to run a forcefield simulation with 
custom potentials of an Iron 2+ ion in a box of 64 water molecules. In the 
simulation I want the water molecules to have a fixed bond length and 
distance. I am having trouble with generating my psf file in a readable 
manner for CP2K. Please find attached my input file, coordinate file (xyz) 
and connectivity file (psf). Any help on where I'm going wrong would be 
greatly appreciated.

All the best,
Kit

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