Just from the top of my head, couldn't you just make a new mdp- and a tpr-file with different energy groups and then use mdrun -rerun on the old trajectory?
/Erik On Thu, 2006-08-17 at 18:53 -0400, Bob Johnson wrote: > Hello everyone, > I would like to measure the dihedral energy of certain portions of the same > molecule over the course of a previously calculated trajectory. It's important > that I get the energy of ONLY these portions. I thought of saving the > trajectory of the portion in interest using trjconv. Then using mdrun -rerun > to > calculate the dihedral energy of this portion. However, this won't work > because > I would have to make a topology file that contains ONLY this portion. Any > ideas? > Bob > _______________________________________________ > 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 -- Erik Marklund, PhD Student, Molecular Biopcysics group, Dept. of Cell and Molecular Biology, Uppsala University. Husargatan 3, Box 596, 75124 Uppsala, Sweden phone: +46 18 471 4537 fax: +46 18 511 755 [EMAIL PROTECTED] _______________________________________________ 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
