Hi Michael, > My only idea so far sounds pretty hacky: use the original coordinates and > mdp file to make a phony "initial.tpr" with the new xtc-groups and pass this > phony file on to tpbconv. I'm hesitant to do this because I don't actually > know what all is in a .tpr file and whether this would cause something to > break without a warning.
This is close to what you should be doing: 1. Use the original .mdp file and change the xtc-grps. 2. Make a .tpr using this modified .mdp file and a coordinate file. It doesn't really matter whether it's the first frame or another. The positions and velocities will be read from the trajectory anyway. 3. Run tpbconv to create a run input file for the extension. You can also use grompp to generate the run input file for the extension, but then you'd have to change the setting for the unconstrained_start. Cheers, Tsjerk -- Tsjerk A. Wassenaar, Ph.D. Junior UD (post-doc) Biomolecular NMR, Bijvoet Center Utrecht University Padualaan 8 3584 CH Utrecht The Netherlands P: +31-30-2539931 F: +31-30-2537623 _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://lists.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 gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
