Keeping unit cell constant during gfnff geometry #1042
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MasKlein-1
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I was wondering if it is possible to do geometry optimizations under periodic boundary conditions using gfnff while not changing the unit cell parameters. From what I have gathered, gfnff is the only method that supports periodic boundary conditions natively but I have not seen anything that will allow me to fix the unit cell.
Thanks for the help!
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