Using dssr to analyze PDB containing multiple frames

[jimamoto]

Hello,
I am trying to use dssr to analyze a pdf file containing multiple frames.  Unfortunately, when I use dssr whether I use --nmr or --json it only gives me information on a single frame.  I have tried adding model to the name of the output file, but it does not produce torsions for each one.  I am new at using dssr and I figure I am making a simple mistake. 
Below are two of the ways I have tried to call dssr.
x3dna-dssr --input=../../Linear2b_Layer8_24.8-31.0Kcal_noWat_Frame_1-100.pdb --nmr -json -o=Lin2_Lay8_NoWat_Frame_1-100-all.json
x3dna-dssr --input=../../Linear2b_Layer8_24.8-31.0Kcal_noWat_Frame_1-100.pdb --nmr  -o=Lin2_Lay8_NoWat_Frame_1-100-model.out

Thank you for your time and help.

Jason Imamoto

[xiangjun]

Please provide an example file, command options, and the output file, to show the problem concretely.

Thanks,

Xiang-Jun

[jimamoto]

Attached is a few output files that I received when I ran the command.

The exact command entered
x3dna-dssr --input=../../Linear2b_Layer8_24.8-31.0Kcal_noWat_Frame_1-100.pdb --nmr  -o=Lin2_Lay8_NoWat_Frame_1-100-model.out
The output contains only 1 model out of the 100 that were in the pdb.

Also I forgot to mention I am running  v1.7.7-2018apr20 of dssr.

Thank you.
Jason Imamoto

[xiangjun]

OK. Now I understand your point.

For the analysis of an NMR ensemble or MD trajectories, the --json option is the approach to go. Using 2n2d as an example, as given from DSSR -h or --help, you could:

Code: Bash

1. x3dna-dssr -i=2n2d.pdb --nmr --json -o=2n2d-dssr.json
2. # the following command extracts parameters related to the first nucleotide of the first model (with index 0)
3. jq .models[0].parameters.nts[0] 2n2d-dssr.json

See the thread "DSSR: Analyzing NMR structures - overwritten output files". The R script by Markus should be of help.

Best regards,

Xiang-Jun