I was able to do a longer time scale simulation of this system. There are still some problems and things I need to figure out, but here is the video showing the trajectory, with the input file at the end
#chemsky #compchem #aimnet2 #packmol #orca
youtu.be/JocFvLFY_Kk
The first simulation worked. It runs only for 3 ps, but mixes 3 things I have not done before. MD using a box, to avoid volatilization of the solvents, #AIMNet2, which is quite fast and appropriate for my systems, and Packmol for making realistic mixtures. #compchem #chemsky #orca
Figure of ball-and-stick and stick models of a solute (corrole) and two solvents (acetonitrile and water), in a box with 3 nanometers side. The solute and acetonitrile are contained in the top half of the box and the water in the bottom half
About to attempt an MD simulation of the system shown, using #orca with #AIMNet2 I prepared the input structure with Packmol. I got AIMNet2 to run with Orca before, but I'm adding some contraints in the MD simulation, which hopefully will not crash. Hope it works! #compchem
