[gmx-users] charmm dcd to gromacs
David van der Spoel
spoel at xray.bmc.uu.se
Mon Mar 4 16:13:13 CET 2002
On Mon, 4 Mar 2002, Jocelyne Vreede wrote:
>I have two trajectories in CHARMM dcd format and I would like to convert them
>to GROMACS trajectories. With trjconv this is not possible.
>In the version of babel (unix version1.6) I just downloaded, GROMACS xtc or
>trr are not listed as supported input or output formats.
>Do you know where to get a version of babel that supports GROMACS formats, or
>another conversion tool?
Try AMBER format if that's available. You have to rename it to .g87 files
and then GROMACS will read them. You can compress these files, or then use
trjconv to transform them to .xtc. You have to know the box size and time
between frames (or your time axis will be wrong)
Dr. David van der Spoel, Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576, 75123 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://zorn.bmc.uu.se/~spoel
More information about the gromacs.org_gmx-users