> > remd.xvg was build like described above. output is only one trajectory,
> containing only box information.
> >
> > additionally i tried:
> >
> > trjcat -f traj0.trr traj1.trr traj2.trr ... -o j0.xtc j1.xtc j2.xtc ...
> -demux remd.xvg
> >
> > but from that i got only one trajectory as output, too (also only
> containing box info).
> How about the trr files? Are they written with the same frequency as
> what you have in the remd.xvg file? Otherwise I don't know what will
> happen...
>
> --
> David.
when trying: gmxdump -f traj0.trr | grep time
sample output is:
natoms= 14670 step= 0 time= 0 lambda= 0
natoms= 14670 step= 500 time= 1 lambda= 0
natoms= 14670 step= 1000 time= 2 lambda= 0
natoms= 14670 step= 1500 time= 3 lambda= 0
natoms= 14670 step= 2000 time= 4 lambda= 0
natoms= 14670 step= 2500 time= 5 lambda= 0
...
the "time" stamps correspond to the first column in remd.xvg used for trjcat.
further, if *xtc is chosen as output in trjcat, for every single frame the *xtc
file contains the line: "not available: x", where there surely is x in the
single *trr files!
e.g.: gmxdump_d -f traj0.trr
traj0.trr frame 0:
natoms= 14670 step= 0 time= 0 lambda= 0
box (3x3):
box[ 0]={ 8.48915e+00, 0.00000e+00, 0.00000e+00}
box[ 1]={ 0.00000e+00, 4.99054e+00, 0.00000e+00}
box[ 2]={ 0.00000e+00, 0.00000e+00, 3.49561e+00}
x (14670x3):
x[ 0]={ 1.98230e+00, 2.07120e+00, 3.06491e+00}
x[ 1]={ 1.93097e+00, 2.10502e+00, 3.14505e+00}
x[ 2]={ 1.92314e+00, 2.07599e+00, 2.98319e+00}
...
for sure i am doing something wrong here, i just do not get what.
i am puzzled, thanks for any help, merc
--
"Feel free" – 10 GB Mailbox, 100 FreeSMS/Monat ...
Jetzt GMX TopMail testen: http://www.gmx.net/de/go/topmail
_______________________________________________
gmx-users mailing list gmx-users@gromacs.org
http://www.gromacs.org/mailman/listinfo/gmx-users
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [EMAIL PROTECTED]
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
