Hi Daniel,
I would think more along the lines of adding a -scale option to
trjconv. Not too hard to do...
Cheers,
Tsjerk
On 4/24/07, Daniel Rigden <[EMAIL PROTECTED]> 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.
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--
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
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