Hello dear Quantum Chemists, I would like to run a metadynamics simulation for a hydrogen bonded complex using orca software. I would like to get the delta_G for the hydrogen bond. Is there anyone here who has some experience with running metadynamics simulations? Please, I need some help with the input format. Thank you.
Lucas Gian Fachini
For metadynamics and MD, there is some information here: https://brehm-research.de/orcamd.php, the website is written by Matin Brehm, who actually developed the molecular dynamics (MD) module for ORCA.
The webpage even has input examples and links to the ORCA manual where you can find information on how to proceed. It might not be the answer you want but it is a nice start at least.
0 votes
0 thanks
- Badges
- Science topic
More Vijay Madhav Miriyala's questions See All
Similar questions and discussions