do_x3dna: a tool to analyze DNA/RNA in molecular dynamics trajectories

[Rajendra Kumar]

Hello,

As discussed in this thread (http://forum.x3dna.org/related-topics/wrapper-for-gromacs-md-trajectroy/), now, do_x3dna (https://github.com/rjdkmr/do_x3dna) package is available for download and installation.

I am still working on the Python-APIs, which enable the user to perform specific analysis. Soon, I will upload a extensive tutorial for using these APIs.

Any suggestions would be very helpful to improve this package.

Thanks.

With best regards,
Rajendra

[Rajendra Kumar]

Hello,

I have now made a new website for do_x3dna (http://rjdkmr.github.io/do_x3dna). This website contains detailed documentation for do_x3dna program and Python APIs.

Documentation for Python API is now available (http://rjdkmr.github.io/do_x3dna/apidoc.html).

Few tutorials about the Python APIs are also now available (http://rjdkmr.github.io/do_x3dna/tutorial.html).

Thanks.

With best regards,
Rajendra

[xiangjun]

Hi Rajendra,

Thanks! Your do_x3dna is quite impressive, especially the extensive documentation and tutorial.

Best regards,

Xiang-Jun

[Rajendra Kumar]

Hello,

Now an application note is online for do_x3dna in Bioinformatics (http://bioinformatics.oxfordjournals.org/content/early/2015/04/01/bioinformatics.btv190.short).

If you are using do_x3dna tool, please cite both 3DNA and do_x3dna papers.

Thank you very much.

Hi Xiang-Jun, Thank you very much for your support.

With best regards,
Rajendra

[xiangjun]

Hi Rajendra,

Congratulations! I wrote a short blog post on April 7, 2015 on the 3DNA homepage , titled "The do_x3dna paper by Kumar and Grubmuller in Bioinformatics", after noticing your do_x3dna publication online. I also read the paper and forwarded it to my colleagues.

Along with 3D-DART, there are now two known outside (w3DNA is the 'internal' one from the Olson lab) interfaces to the 3DNA Suite of programs. It is gratifying to see the widespread usage of 3DNA, and the trust the community puts on the software. I strive to ensure that 3DNA can be counted on in the years to come.

Best regards,

Xiang-Jun

[sacky0003]

Dear users,

I have installed cmake-3.9, fftw-3.3.6,x3dna-v2.3.
But when I am trying to install do_X3DNA it shows error.
I have followed this steps:
1.tar xfz do_x3dna-master.tar.gz     .... works fine
2. cd do_x3dna                                  .....works fine
3.mkdir build                                         .......works fine
4.cd build                                              .......works fine
5.cmake ..  -DGMX_PATH=/opt/gromacs -DCMAKE_INSTALL_PREFIX=/opt/do_x3dna  .... errors occurred

CMake Error: The following variables are used in this project, but they are set to NOTFOUND.
Please set them or make sure they are set and tested correctly in the CMake files:
LIBFFTW
    linked by target "do_x3dna" in directory /home/saikat/gromacs/do_x3dna-master/src
LIBGMX
    linked by target "do_x3dna" in directory /home/saikat/gromacs/do_x3dna-master/src
LIBGMXANA
    linked by target "do_x3dna" in directory /home/saikat/gromacs/do_x3dna-master/src
LIBMD
    linked by target "do_x3dna" in directory /home/saikat/gromacs/do_x3dna-master/src

-- Configuring incomplete, errors occurred!
See also "/home/saikat/gromacs/do_x3dna-master/build/CMakeFiles/CMakeOutput.log".


what should i do ?? help me out

Thanks and regards

Saikat

[xiangjun]

The error message shows some variables (e.g., LIBFFTW etc) are not set. Presumably you need to install additional libraries, which are nevertheless not required by 3DNA per se. You may need to contact the author(s) of do_x3dna for further details.

Xiang-Jun