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.

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

FDA analysis #54

Open
dineshchemistry opened this issue Jul 25, 2024 · 2 comments
Open

FDA analysis #54

dineshchemistry opened this issue Jul 25, 2024 · 2 comments

Comments

@dineshchemistry
Copy link

I've used FDA code (v2021.7-fda2.11) to perform analysis on my polysaccharide system (SMD simulation).
I've obtained .pfa and .pfr files.
The scripts pfa_draw and pfa_loaduser are meant for both atom-based and residue-based analysis, right?
because pfa_loaduser.tcl is throwing an error on the .pfa file
whereas pfa_draw.tcl is not working on .pfr file.
The .pfa and .pfr files are attached.
output_pfa.txt
output_pfr.txt

Your help is highly appreciated in this regard.

@BerndDoser
Copy link
Member

It seems that you are using an old version of the gromacs-fda-vmd scripts. Please find the latest version at https://github.com/HITS-MBM/gromacs-fda-vmd. The documentation and a small test case alagly are also available to check the usage.

@dineshchemistry
Copy link
Author

Thank you so much for your quick response @BerndDoser

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

No branches or pull requests

2 participants