[gmx-users] Regarding reading .gro file in python
obeckste at asu.edu
Thu Apr 27 18:53:56 CEST 2017
I think the next version of Gromacs will have some Python bindings.
Until then you can use MDAnalysis http://mdanalysis.org : It reads GRO files (as well as XTC, TRR, and TPR, … and many other formats) and loads it into a numpy array.
(If you have questions regarding MDAnalysis please ask on the MDAnanlysis user mailing http://users.mdanalysis.org list instead of the Gromacs list.)
Oliver (disclosure: I am one of the core developers of MDAnalysis)
> On 27 Apr, 2017, at 09:46, Dilip H N <cy16f01.dilip at nitk.edu.in> wrote:
> I want to write a python program to read a .gro file in gromacs.. How can i
> write the program / code to read the .gro file...
> I need to write a python programm to read the .gro file and write as it
> is.. can anybody help me regarding this...
> Thank you..
> With Best Regards,
> Ph.D Student
Oliver Beckstein, DPhil * oliver.beckstein at asu.edu
Assistant Professor of Physics
Arizona State University
Center for Biological Physics and Department of Physics
Tempe, AZ 85287-1504
Office: PSF 348
Phone: +1 (480) 727-9765
FAX: +1 (480) 965-4669
Department of Physics: https://physics.asu.edu/content/oliver-beckstein
Center for Biological Physics: https://cbp.asu.edu/content/oliver-beckstein
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