Skip to content
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

Setup scripts for GROMACS with CHARMM #7

Open
gravityshouldbenaut opened this issue Jun 2, 2022 · 2 comments
Open

Setup scripts for GROMACS with CHARMM #7

gravityshouldbenaut opened this issue Jun 2, 2022 · 2 comments

Comments

@gravityshouldbenaut
Copy link
Collaborator

A python script needs to be written that follows all the steps laid out here, but with CHARMM as the MD systemhttps://manual.gromacs.org/current/user-guide/flow.html
@gravityshouldbenaut
Copy link
Collaborator Author

Actually, you can download GROMACS now with "sudo apt-get install gromacs" in Linux, but this only gets you the CPU edition, not the GPU edition...to get the GPU edition, you need to do cmake.

@gravityshouldbenaut
Copy link
Collaborator Author

But actually, just going to use CP2K since it supports QM/MM https://www.cp2k.org/download

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Assignees
No one assigned
Labels
None yet
Projects
None yet
Milestone
No milestone
Development

No branches or pull requests
1 participant
@gravityshouldbenaut