[gmx-users] g_velacc bug?

[Claudio J. Margulis]

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 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.
 
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'
 
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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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