[gmx-users] more on converting xtc to g87

Daniel Rigden drigden at liverpool.ac.uk
Tue Apr 24 11:04:12 CEST 2007

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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