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 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
