{% extends "base.html" %} {% block content %} {{ j.job_id }} {% if j.get_status == 'finished' %} {% endif %}

Calculate RMSD

RMSD is the measure of the average distance between the atoms of superimposed RNAs.

files from another job e.g., 614e0a1b

{% csrf_token %}

target: filename of file to be used as the reference, if empty the first file dropped will be used
target selection: e.g., A:1-17+24-110+115-168
model selection: e.g., A:1-17+24-110+115-168
target ignore selection: e.g., A/57/O2\'
model ignore selection: e.g., A/57/O2\'

{%if j.get_status == 'finished' %} {%if rows %}
{% for h in headers %} {% endfor %} {% for row in rows %} {% for i in row %} {% endfor %} {% endfor %}
{{ h }}
{{ i }}
{% endif %}

{%if target %} Target: {{ target }} [green] {% endif %} {%if topmodel %} Top Model {{ topmodel }} [red] {% endif %}

{% endif %}
{{ log | safe }}

The RMSD csv output file can be found here rmsds.csv

The raw output files for each step of the pipeline can be found here and downloaded as a ZIP file here.

Documentation

rna_calc_rmsd.py - calculate RMSDs of structures to the target.

Demo files rp21.zip.

If you still have problem with various number of atoms, check out this issue: get_rnapuzzle_ready see Tools

fn                        rmsd_all
21_Adamiak_1_rpr.pdb      13.3
21_ChenHighLig_1_rpr.pdb  12.85
21_Das_1_rpr.pdb          12.88

https://rna-tools.readthedocs.io/en/latest/tools.html#root-mean-square-deviation-rmsd

It's also possible to compare all vs all structures to get a matrix (in numpy format) of RMSD values:
# 21_3dRNA_1_rpr.pdb 21_Adamiak_1_rpr.pdb 21_ChenHighLig_1_rpr.pdb 21_Das_1_rpr.pdb 
0.0,13.299,12.851,12.882
13.299,0.0,3.77,5.161
12.851,3.77,0.0,4.566
12.882,5.161,4.566,0.0
https://rna-tools.readthedocs.io/en/latest/tools.html#rna-calc-rmsd-all-vs-all {% endblock %}