x3dna_ensemble is not working for hairpin loop structures

[sudhjnu]

x3dna_ensemble is not working for hairpin loop structures made up of only one strand as for pdb id '2n4l' which contains multiple models. When this file is being processed by x3dna_ensemble, it is prompting the message :
> x3dna_ensemble analyze -e 2n4l.pdb -b bp_order.dat
Process model #1        1 / 10
Not a duplex: <>

I tried this for other loop structures too. Please check this. If i am doing something wrong kindly inform me.

Best,

Sudhanshu Shanker

[xiangjun]

Could you attach your 'bp_order.dat' file?

When analysing multiple models with 'x3dna_ensemble', it helps to try only one structure (with 'find_pair/analyze') to ensure 3DNA is working as expected. You may also want to play with the examples that come with 'x3dna_ensemble analyze -h'.

Did you know "do_x3dna"? You may find it more user-friendly than 'x3dna_ensemble'.

Xiang-Jun

[sudhjnu]

Thank you Xiang-Jun. I checked and found that bp_order.dat file was not correct. Now it is working fine.
Thank you

Sudhanshu Shanker