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Hi everyone,
I just started learning the tool and facing a problem. When I am trying to do ensemble analysis this error is coming
any suggestion for what to do?
nsengupta@localhost:~/bg/DNA_project/100AAD/nxt$ x3dna_ensemble analyze -b tm_AAD_20-25ns.bps -e tm_AAD_20-25ns.pdb
tm_AAD_20-25ns.pdb: with model numbers <= 0
Process model #0 1 / 9
/home/nsengupta/x3dna-v2.3/lib/miscs.rb:47: warning: Insecure world writable dir /home/nsengupta in PATH, mode 040777
mismatch between base-pair info and model file
thanking you,
brataraj
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Hi,
Thanks for using 3DNA, and for posting your questions on the Forum.
Were you able to repeat the sample applications of x3dna_ensemble distributed with 3DNA?
Please provide a (minimal) reproducible example so others can see exactly where the problem is in your case. Lacking that, the error message "mismatch between base-pair info and model file" may give you a hint.
Best regards,
Xiang-Jun
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Hi,
Thanks a lot for replying.
Yes it did worked with the example file provided.
I am attaching my .pdb extracted from the trajectory with this post.
I guess it might help you to point out the problem.
Thanking you,
Brataraj
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Please also provide your "tm_AAD_20-25ns.bps" file, for reproducing your problem.
Xiang-Jun
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Hi,
The .bps file is attached here.
thanking you,
Brataraj
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Thanks. Now I can reproduce the issue you reported. 3DNA is working properly. The problem is due to wrong PDB formatting in your MODEL/ENDMDL-delineated coordinate file. Specifically pay close attention to the "MODEL " record. An excerpt from the PDB format document (http://deposit.rcsb.org/adit/docs/pdb_atom_format.html#MODEL) is shown below:
Record:
MODEL
Contains: the model serial number when a single coordinate entry contains multiple structures
Notes:
Models are numbered sequentially beginning with 1.
If an entry contains more than 99,999 total atoms,
then it must be divided among multiple models.
Each MODEL must have a corresponding ENDMDL record.
In the case of an NMR entry the EXPDTA record states the number of model structures
that are present in the individual entry.
COLUMNS DATA TYPE CONTENTS
----------------------------------------------------------------------
1 - 6 Record name "MODEL "
11 - 14 Integer Model serial number
Example:
1 2 3 4 5 6 7 8
12345678901234567890123456789012345678901234567890123456789012345678901234567890
MODEL 1
ATOM 1 N ALA 1 11.104 6.134 -6.504 1.00 0.00 N
ATOM 2 CA ALA 1 11.639 6.071 -5.147 1.00 0.00 C
...
...
ATOM 293 1HG GLU 18 -14.861 -4.847 0.361 1.00 0.00 H
ATOM 294 2HG GLU 18 -13.518 -3.769 0.084 1.00 0.00 H
TER 295 GLU 18
ENDMDL
MODEL 2
ATOM 1 N ALA 1 11.304 6.234 -6.104 1.00 0.00 N
ATOM 2 CA ALA 1 11.239 6.371 -5.247 1.00 0.00 C
...
...
ATOM 293 1HG GLU 18 -14.752 -4.948 0.461 1.00 0.00 H
ATOM 294 2HG GLU 18 -13.630 -3.769 0.160 1.00 0.00 H
TER 295 GLU 18
ENDMDL
Please check carefully and make changes accordingly.
BTW, which software did you use to generate this non-compliant PDB file?
Xiang-Jun
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I actually wrote a code to put MODEL/ENDMDL accordingly. So it was not proper then. Is there is any tool for that to do it precisely according to needs?
thankihg you,
Brataraj
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The PDB format documentation on the MODEL record cited above should be simple, and clear enough. Specifically, note the following:
- Models are numbered sequentially beginning with 1.
- Columns 1 - 6 Record name "MODEL "
- Columns 11 - 14 Integer Model serial number
The first three lines in your attached tm_AAD_20-25ns.pdb file is as below:
CRYST1 48.948 49.064 281.957 90.00 90.00 90.00 P 1 1
MODEL 0
ATOM 1 H5T ADE N 1 -25.814 -39.473 16.900 0.00 0.00 N1
ATOM 2 O5' ADE N 1 -26.106 -38.561 16.824 0.00 0.00 N1
You have used "MODEL\t0" for the first model (where \t stands for the tab character).
Check yours vs. the examples provided in the documentation, you should be able to solve your own problem. Have a try and report back how it goes.
HTH,
Xiang-Jun
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Hi,
Thank you for pointing out the problem.
It is working now.
Brataraj