Dear all,
I need to run molecular simulations on the NU-1000 MOF. Its proton topology is [Zr6(3-O)8O8H16]8+ in a staggered pattern, according to the paper. I'd like to know how I can add hydrogen to the system. I mean, is there any software, code, or something similar that I can use to my advantage?
Thanks in advance,
Bahareh