Hello gromacs users, I´m currently tring to calculate S2 order parameters for comparison with nmr data and other simulations. When i try the command for the NH vector: g_rotacf -s ../protein.tpr -d -P 2 -n nh.ndx -f ../protein_fit.xtc -w -noaver
It gives me the only half of the residues (NH vectors). It detects the index file with the correct number of atoms, but i only get data for 57 residues. >From the log: Group 0 ( NH) has 114 elements Tried a lot o playing with the index file to no sucess. The conversion of the tpr file to a pdb seems to give the correct numbering. Any insights? Thank you very much, Tiago -- 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/Support/Mailing_Lists/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/Support/Mailing_Lists
