[gmx-users] more on converting xtc to g87

Tsjerk Wassenaar tsjerkw at gmail.com
Tue Apr 24 12:56:40 CEST 2007

Hi Daniel,

I would think more along the lines of adding a -scale option to
trjconv. Not too hard to do...



On 4/24/07, Daniel Rigden <drigden at liverpool.ac.uk> wrote:
> Dear all
> I'm trying to convert an xtc to an Amber (g87) trajectory.  I don't have
> the Amber package.  trjconv makes a file which is read by the next
> package but I strongly suspect the bounding box information is wrong
> which in turn is likely to be to do with Gromacs working in nm, Amber in
> A.
> Following this post
> http://www.gromacs.org/pipermail/gmx-users/2006-October/024160.html
> I've compiled a Gromacs with a slightly modified src/gmxlib/trxio.c
> file.  Apparently this should take care of the fact that Gromacs works
> in nm and Amber in A but g87 files derived from the same xtc with
> original and recompiled Gromacs are identical.  Does this mean that
> trxio.c is used for g87->xtc (as the original poster wanted) but not for
> xtc->g87, as I'm trying to do.  If so, can anyone suggest a different
> simple patch?
> Thanks in advance
> Daniel
> --
> Dr Daniel John Rigden                     Tel:(+44) 151 795 4467
> School of Biological Sciences             FAX:(+44) 151 795 4406
> Room 101, Biosciences Building
> University of Liverpool
> Crown St.,
> Liverpool L69 7ZB, U.K.
> _______________________________________________
> gmx-users mailing list    gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please search the archive at http://www.gromacs.org/search before posting!
> Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php

Tsjerk A. Wassenaar, Ph.D.
Junior UD (post-doc)
Biomolecular NMR, Bijvoet Center
Utrecht University
Padualaan 8
3584 CH Utrecht
The Netherlands
P: +31-30-2539931
F: +31-30-2537623

More information about the gromacs.org_gmx-users mailing list