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

T020: Problem with RMSD Calculation for Resname 03P #400

Open
chinge55 opened this issue Jul 13, 2023 · 0 comments
Open

T020: Problem with RMSD Calculation for Resname 03P #400

chinge55 opened this issue Jul 13, 2023 · 0 comments

Comments

@chinge55
Copy link

I followed the T019 and T020 talkatorials as required and there seems to be some problem with the calculation of RMSD.

Problem
While running the following line on T020 Talkatorial:

rmsd = rmsd_for_atomgroups(md_universe, "backbone", ["protein", f"resname {ligand_name}"])
rmsd.head()

image
The values on the final column should not have been NaN.


I think the problem is while loading the mda.Universe(). As it gives me a runtime warning:

md_universe = mda.Universe(str(DATA / "topology.pdb"), str(DATA / "trajectory.xtc"))

Warning:

UserWarning: PDB file is missing resid information.  Defaulted to '1'
  warnings.warn("PDB file is missing resid information.

Steps To replicate

  1. I tested the code on my own machine with conda.
  2. Also, I've recreated the bug on colab.
    https://colab.research.google.com/drive/1DEyWegGy5PBDm9LxBb3Fm8CdcdHvQNNq#scrollTo=d5MsnvTKxTYr

For the replication of the bug, I ran T019 and T020 as they were shown in the website. Only change done was adding nglview and mdanalysis on conda installation.

!conda install -q -y -c conda-forge mdtraj openmm openmmforcefields openff-toolkit pdbfixer pypdb rdkit

Changed To

!conda install -q -y -c conda-forge mdtraj openmm openmmforcefields openff-toolkit pdbfixer pypdb rdkit nglview mdanalysis

Initially I had thought that the problem was with the files created from T019 Talkatorial and downloaded a new files from the link of T020 talkatorial's README(MD_system.pdb, trajectory_.dcd). That also did not solve the issue.

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

1 participant