Hi all, I am trying to make a PCA analysis of an protein md trajectory in dihedral space. Anyway I don't really understand how to use mk_angndx . When I run this command:
mk_angndx -s ../foo.tpr -n dangle.ndx -type ryckaert-bellemans it seems that the resulting index file contains all the dihedrals in the tpr structure file grouped by the force constant of the first Ryckaert-Bellemans coefficient, but I want only the phi-psi dihedrals. Is there a way of doing this? Thanks, Andrei ------------------------ Dr. Andrei Neamtu, PhD, Lecturer Dept. of Physiology "Gr. T. Popa" Iasi University of Medicine and Pharmacy http://www.umfiasi.ro/ str. Universitatii nr. 16 IASI, Jud. Iasi ROMANIA ---------------------- -- 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
