Folder contains cp2k inputs for equilibration and production runs of all reference states (2,3,16,17 and 15) solvated in a box of liquid HCN and a CN-.
plumed inputs are also included. 
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aminoiminobutanedinitrile:
README.txt
equilibration
production

aminomalononitrile:
equilibration
production
readme.txt

diiminopropanenitrile:
equilibration
production
readme.txt

iminoacetonitrile:
equilibration
production
readme.txt

triiminobutanenitrile:
README.txt
equilibration
production
