[gmx-users] read trr file

[Tsjerk Wassenaar]

I also have Python code to read TRR files directly. Contact me if you're
interested.

Cheers,

Tsjerk
On Nov 26, 2014 5:44 AM, "RINU KHATTRI" <nickname.mittu at gmail.com> wrote:

> you can also  read .trr file by the use of matlab code
>
> On Wed, Nov 26, 2014 at 9:01 AM, Justin Lemkul <jalemkul at vt.edu> wrote:
> >
> >
> > On 11/25/14 9:04 PM, 石锐 wrote:
> >>
> >> Hi all,
> >>
> >> I have generated a large .trr file (~500 G) from a simulation. To save
> the
> >> space, I just want to write a C/C++ code to read and manipulate the
> binary
> >> .trr file directly rather than convert it to a readable .gro or .pdb
> file.
> >> However, I cannot find the format of .trr file from the manual. Is there
> >> anyone who knows how to read the .trr file ?
> >>
> >
> > The XDR library can be used to do this:
> >
> > http://www.gromacs.org/Developer_Zone/Programming_Guide/XTC_Library
> >
> > -Justin
> >
> > --
> > ==================================================
> >
> > Justin A. Lemkul, Ph.D.
> > Ruth L. Kirschstein NRSA Postdoctoral Fellow
> >
> > Department of Pharmaceutical Sciences
> > School of Pharmacy
> > Health Sciences Facility II, Room 629
> > University of Maryland, Baltimore
> > 20 Penn St.
> > Baltimore, MD 21201
> >
> > jalemkul at outerbanks.umaryland.edu | (410) 706-7441
> > http://mackerell.umaryland.edu/~jalemkul
> >
> >
> > ==================================================
> > --
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