[gmx-users] g_velacc bug?

Andre Farias de Moura andre at qt.dq.ufscar.br
Wed Dec 3 20:31:01 CET 2003

On Wed, 3 Dec 2003, Claudio J. Margulis wrote:

> Dear Andre, I read your posting some time ago, and I thought of that
> option, but I would also like to read in velocities and I think that you
> cannot write velocities into your xtc files can you?

I'm sorry, I said it would not be a problem at all to use xtc instead of
trr but I missed the whole point, you are interested into velocity acf's,
so you will need trr anyway (I don't know how trr format works, you need
to ask to david, anton, etc)

> I just found on the web that there is a package called FXDR that one can
> compile and have fortran access to xdr routines.
> If I knew exactly what is written into the trr files (in fortran format)
> I could probably write a trr reader/writer myself and contribute it.
> It must be nice and warm there in Brazil (or better Brasil) now, it's
> snowing here in Iowa.

I would say it is too much warm here, something around 30 oC (~85 oF),
so warm that our air conditioning is not enough to keep CPU's as cool
as I would like them to be.

> Cheers,
> Claudio.



> On Wed, 3 Dec 2003, Claudio J. Margulis wrote:
> >
> > To come to these results I had to do a lot of trjconv into gro files
> and
> > then a bunch of perl. It would be very helpful to me if I knew exactly
> > what goes into the trr files so that I could try to find some xdr
> reader
> > in fortran (which I am more comfortable with than C) and I could pull
> > out the data.
> > Does anybody have a fortran program that reads trr files?
> > If not, can anybody point out to the xdr decoding routines in fortran?
> > and also to the exact data that is written into the trr files?
> dear claudio,
> a couple of months ago I also asked if anybody could
> point me out to some fortran routine to read trr files.
> I got some answers at the time and I have chosen to
> use the I/O subroutines of Concord, the analyses program
> of Bert de Groot. In fact it reads and writes in xtc
> format, not in trr, but that's not a problem at all.
> check it out at:
> http://www.mpibpc.gwdg.de/abteilungen/071/bgroot/concoord.html
> (I hope the link is still updated)
> cheers,
> andre'
> ------------------------------------------------------------------------
> -----------------
> Claudio J. Margulis
> Assistant Professor
> Department of Chemistry
> University of Iowa
> 319 CB
> 319-335-0615 (office)
> http://www.uiowa.edu/~chemdept/faculty/margulis/index.html
> ------------------------------------------------------------------------
> -----------------

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