[gmx-users] g_velacc bug?

[Andre Farias de Moura]

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'

/-/-/-/-/-/-/-/-/-/-/-/-/-/-/-/-/-/
      André Farias de Moura
  Laboratório de Química Teórica
Universidade Federal de São Carlos
     São Carlos - SP - Brasil
/-/-/-/-/-/-/-/-/-/-/-/-/-/-/-/-/-/

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

>
> Thank you!
> Cheers,
> Claudio.
>
> ------------------------------------------------------------------------
> -----------------
> 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
> ------------------------------------------------------------------------
> -----------------
>
>