HTMD analysis with collections


StepAnnotation
Step 1: Input dataset collection
select at runtime
Step 2: Input dataset collection
select at runtime
Step 3: GROMACS structure configuration
Output dataset 'output' from step 1
PDB file
No
False
Step 4: MDTraj file converter
Output dataset 'output' from step 2
DCD file
Step 5: RMSD Analysis
Output dataset 'output' from step 4
Output dataset 'output' from step 3
C-alpha
Step 6: RMSF Analysis
Output dataset 'output' from step 4
Output dataset 'output' from step 3
C-alpha
Step 7: PCA
Output dataset 'output' from step 4
Output dataset 'output' from step 3
False
C-alpha
Step 8: Cosine Content
Output dataset 'output' from step 4
Output dataset 'output' from step 3
3
0
Step 9: PCA visualization
Output dataset 'output' from step 4
Output dataset 'output' from step 3
False
C-alpha
1
Step 10: Hydrogen Bond Analysis using VMD
Output dataset 'output' from step 4
Output dataset 'output' from step 3
0
protein
resname UNL
20.0
3.0
Step 11: RMSD Analysis
Output dataset 'output' from step 4
Output dataset 'output' from step 3
Residue ID
UNL