Topics

1

General Questions and Answers / equilibrate water molecules in a box

« on: May 13, 2020, 04:30 »

Dear all, what would be a quick way using Windows version of QuantumATK Q-2019.12-SP1 to construct a box, fill it it water molecules and run some MD simulation to obtain a low energy structure for DFT optimization? The building of bulk water by hand is tedious and naturally it's not correct bonding anyways

thank you

Jonas

2

General Questions and Answers / templates in structure viewer

« on: May 13, 2020, 04:27 »

I was wondering if there is an option to save the layout in the viewer so the next time crystal/surface slab is open it would display the same color scheme/ball stick/etc. I could not find one and it would be very handy so there Is no need every time set the settings by hand

thank you

Jonas