2012/2/29 Mark Abraham <mark.abra...@anu.edu.au>: > On 29/02/2012 9:39 PM, francesca vitalini wrote: >> >> Hi all, >> I'm trying to use g_angle to calculate a list of dihedrals that I have >> into an hand made index file (angles.ndx), which looks like >> [ dihedrals ] >> 2 5 9 10 >> 10 15 18 19 >> ..... > > > mk_angndx might have helped.
Actually mk_angndx gies me the angles for phi and psi while instead I need omega and they are put in a strange format like in groups of 8 instead of 4. > >> However it produces a .xvg file where it gives me for each angle in >> degrees its probability. However, what I want is instead to know the >> value in degrees of each angle in the ndx file. Do you have any >> suggestions apart from building an index file for each angle? > > > g_angle -ov -all with each angle in its own group. What do you mean with each angle in its own group? something like [dihedrals] 2 5 9 10 [dihedrals] 10 13 16 18 ... Isn't it equivalent to build differend index files? anyway the -ov flag gives the average over time, but I need the angles just at one time, that is why I was using -od but it just plots the distribution of all angles together. Any help? Thanks > Mark > -- > 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 -- -- 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