[gmx-users] Format of .trr file

[sudipta]

Hi,

Thanks for your reply. Forget about C/Fortran. Can I read it by some
advanced scripting languages such as python or matlab or JAVA without using
any gromacs tool. Is it possible? We notice that there is a big precision
difference between .xtc and .trr  which affects drastically on the
analysis. Basically, I want to read a big .trr file without loosing any
digit because it has full precision.

Thanks in advance
Sudipta
On Sun, Mar 24, 2013 at 12:41 PM, Mark Abraham <mark.j.abraham at gmail.com>wrote:

> On Sun, Mar 24, 2013 at 3:35 PM, sudipta <sudipta.mml at gmail.com> wrote:
>
> > Hi,
> >
> > Thank you very much for your reply. I appreciate your answer. However,
> if I
> > wish to read that file using C/Fortran interface then which C routine
> > should be convenient. There are several options. I found another
> > tool*gmxdump
> > * which basically read the .trr file and gives the output. Can I link
> that
> > executable with fortran? If so how to do that? I have seen the source
> code
> > but there are several header files and several routines. I read that C
> > program very carefully but it is difficult to figure it out which portion
> > is important. Can you guide me in this regard?
> >
>
> If you have to write in FORTRAN, then there's no advantage to using any
> interface other than the one in the xdrfile package on the GROMACS website.
> That's still not really designed to be callable from FORTRAN, but it's
> probably possible.
>
> Mark
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