-
Notifications
You must be signed in to change notification settings - Fork 15
New issue
Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.
By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.
Already on GitHub? Sign in to your account
Atomic gradients? #9
Comments
Would these be vectors, or what exact form is the term expected to take? I would guess a three component vector at each atom, but wanted to clarify. |
These would be vectors - much like vibrational displacements. I can imagine either stored as a vector of 3-component vectors or a vector of floats like atomic coordinates. |
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
Is there already a specification for forces/gradients on atoms?
I ask, because this would be really useful for the forcefield interface and I wanted to know if I should write my own syntax (e.g., adding an attribute to atoms) or adopting existing practice.
The text was updated successfully, but these errors were encountered: