[gmx-users] more on converting xtc to g87
tsjerkw at gmail.com
Tue Apr 24 12:56:40 CEST 2007
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
> Following this post
> 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
> 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
3584 CH Utrecht
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