Electrostatic Embedding Results #1297
Unanswered
AbrunSwansonNereim
asked this question in
Q&A
Replies: 0 comments
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
Uh oh!
There was an error while loading. Please reload this page.
Uh oh!
There was an error while loading. Please reload this page.
-
Hello,
I'm looking to construct a hybrid QM/MM system with xTB as the QM component. I'm looking to accomplish this with the electrostatic embedding functionality of the xTB program. I just want to make sure I'm interpreting the documentation/results correctly.
According to the documentation, if you specify 'interface=orca' in your input file, the coordinates in the .pc file will be interpreted as Å rather than Bohr. Does invoking this option have other effects on how xTB runs, and if so are they documented somewhere? Does this option also assume the input coordinate file is also supplied in Å?
If someone could share any insight on any of these questions or point me in the direction of documentation with this information I would appreciate it!
Beta Was this translation helpful? Give feedback.
All reactions