Thanks. The trajectory starts at 125ps ?
So step 1 == 125 ps step 2 == 250 ps step 3 == 375 ps Where is 125ps from ? But ; RUN CONTROL PARAMETERS integrator = steep ; Start time and timestep in ps tinit = 0 dt = 0.002 On Wed, Mar 12, 2008 at 5:32 PM, Alan Dodd <[EMAIL PROTECTED]> wrote: > You asked for the frame at 1ps. The trajectory starts at 125ps, so > unsurprisingly the program does not give you an output. > > ----- Original Message ---- > From: Liu Shiyong <[EMAIL PROTECTED]> > To: Discussion list for GROMACS users <gmx-users@gromacs.org> > Sent: Wednesday, March 12, 2008 10:07:17 PM > Subject: [gmx-users] trjconv output at a specified time > > Hi, > > I want to output a structure in a given time, for example , in step 1 > during minimization. > > I tried the following command using dump: > trjconv -f r-l_1_oplsaa.minim_traj.trr -timestep 1 -o m.pdb -s > r-l_1_oplsaa.input.tpr -t0 0 -dump 1 > > But It didnot work. > > Output msg: > > Select a group: 2 > Selected 2: 'Protein-H' > trn version: GMX_trn_file (single precision) > Reading frame 0 time 125.000 > Back Off! I just backed up m.pdb to ./#m.pdb.1# > Last frame 19 time 2418.000 > > WARNING no output, trajectory ended at 2418 > > > gcq#76: "Baseball Heroes Only" (P.J. Harvey) > > Best > > -- > Shiyong Liu > Research Assistant > center for bioinformatics in the university of kansas > Lab: (785)864-1962 > Email: [EMAIL PROTECTED] ([EMAIL PROTECTED] or [EMAIL PROTECTED]) > Homepage: http://www.people.ku.edu/~syliu<http://www.people.ku.edu/%7Esyliu> > Lab: http://vakser.bioinformatics.ku.edu/people > Phone: (785) 864-1962 > > > -----Inline Attachment Follows----- > > _______________________________________________ > gmx-users mailing list gmx-users@gromacs.org > http://www.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at http://www.gromacs.org/search before posting! > 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 > > > __________________________________________________ > Do You Yahoo!? > Tired of spam? Yahoo! Mail has the best spam protection around > http://mail.yahoo.com > > _______________________________________________ > gmx-users mailing list gmx-users@gromacs.org > http://www.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at http://www.gromacs.org/search before posting! > 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 > -- Shiyong Liu Research Assistant center for bioinformatics in the university of kansas Lab: (785)864-1962 Email: [EMAIL PROTECTED] ([EMAIL PROTECTED] or [EMAIL PROTECTED]) Homepage: http://www.people.ku.edu/~syliu Lab: http://vakser.bioinformatics.ku.edu/people Phone: (785) 864-1962
_______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! 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