I noticed the time provided was: tpbconv -s protein.tpr -f protein.trr -o protein2.tpr -time -1300 I'd have thought Gromacs would have provided an error if this were the case, but it may be that it's taken the frame closest to the (negative) time requested, and consequently just removing the minus sign would fix it?
----- Original Message ---- From: Mark Abraham <[EMAIL PROTECTED]> To: Discussion list for GROMACS users <[email protected]> Sent: Sunday, July 22, 2007 3:00:06 AM Subject: Re: [gmx-users] restarting a run using tpbconv Yang Ye wrote: > The velocity is in the trr file. How many frames you have in > protein.trr? What's its last frame? > You also need to supply the energy file to tpbconv. For an exact restart you need a frame with positions, velocities, and for (e.g.) pressure coupling, an energy file. See section 7.3 for the .mdp options that control how often these get output. You're stuck with whatever problem your previous choices have created, however. The energy file will not create velocities... Mark _______________________________________________ gmx-users mailing list [email protected] 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 ____________________________________________________________________________________ Be a better Globetrotter. Get better travel answers from someone who knows. Yahoo! Answers - Check it out. http://answers.yahoo.com/dir/?link=list&sid=396545469 _______________________________________________ gmx-users mailing list [email protected] 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
