[gmx-users] Read from XTC file

[Saumyak Mukherjee]

Thanks a lot Florent. Your suggestion is most helpful

On 14 July 2016 at 14:19, Florent Hédin <work at fhedin.com> wrote:

> Hi,
>
> check
>
> http://manual.gromacs.org/online/xtc.html
>
> and
>
> http://www.gromacs.org/Developer_Zone/Programming_Guide/XTC_Library
>
> They provide standalone library to compile, and examples for C and
> Fortran. But I never tried it and apparently it was last updated 2 years
> ago, I hope it can still read xtc files written with last version of gmx.
>
> Another solution is to link you software to libgromacs.so, and call
> directly the functions like
>
> read_first_xtc(xtcfile,&natoms,&step,&time,box,&x,&prec,&bOK)
>
> probably using your own intermediate C <-> Fortran layer. Doing this you
> are sure to use for reading the code which was used for writing the
> trajectories.
>
> Check also
>
> http://www.yolinux.com/TUTORIALS/LinuxTutorialMixingFortranAndC.html
>
> and
>
> http://www.neurophys.wisc.edu/comp/docs/not017/
>
> for instructions on how to mix Fortran / C / C++
>
> Good luck !
>
> Florent
>
>
> On 14/07/16 08:36, Saumyak Mukherjee wrote:
>
>> Dear all,
>>
>> Is there any way to read trajectory using a FORTRAN 90 code directly from
>> .xtc or .trr file? I am working on a trajectory for a protein with a total
>> run time of 1 ns with 5 fs resolution. Converting the .xtc file to .gro
>> format is producing a huge amount of data. So I intend to bypass the
>> conversion and directly read the trajectory from .xtc file. Is it possible
>> in FORTRAN 90?
>>
>> ​Thanking you,
>>
>> Regards,
>> Saumyak Mukherjee​
>>
>>
> --
> <p>
> Florent Hédin <br/>
> Department of Chemistry <br/>
> University of Basel <br/>
> Klingelbergstrasse 80 <br/>
> CH-4056 Basel, Switzerland <br/>
> <a href="http://www.chemie.unibas.ch/~hedin">
> http://www.chemie.unibas.ch/~hedin</a><br/>
> </p>
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-- 

*Saumyak Mukherjee*
Junior Research Fellow
Prof. Biman Bagchi's Group
Solid State and Structural Chemistry Unit
Indian Institute of Science
Bangalore - 560012
Mob : 8017292426, 8277416892
Alternative e-mail : saumyakmukherjee at gmail.com
                                smukherjee at sscu.iisc.ernet.in