[gmx-users] trajectory manipulation on individual groups or cut & paste ?
spoel at xray.bmc.uu.se
Wed Aug 3 19:33:08 CEST 2005
On Wed, 2005-08-03 at 19:19 +0200, Marc Baaden wrote:
> still manipulating and transforming trajectories. Actually the
> options we need are all in trjconv, but the problem is that we
> would need to apply them separately, either only to the protein(s)
> or only to the water(s).
> Is this possible ?
Don't think so...
> Or alternatively could one create separate protein and water trajectories,
> manipulate them individually and then re-assemble into a common xtc file ?
Yes, if you use an intermediate file like pdb and a script. Nothing more
automatic I'm afraid...
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://xray.bmc.uu.se/~spoel
More information about the gromacs.org_gmx-users