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.

Sign up for GitHub

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

Jump to bottom

Documentation clarification for u_klt matrix #28

Closed

nathanmlim opened this issue Aug 11, 2015 · 0 comments

Labels

Collaborator

nathanmlim commented Aug 11, 2015

Comments in the alchemical_analysis.py script and parser scripts state:

u_klt[k,m,t] is the reduced potential energy of snapshot t of state k evaluated at state m

But code has it pulling from the dUi=1,j columns in the .xvg files so it appears u_klt is a matrix of potential energies differences

nathanmlim changed the title ~~Documentation clarification for u_klt amtrix~~ Documentation clarification for u_klt matrix

davidlmobley added the question label

nathanmlim closed this as completed

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment