Hi, Have you tried gmx gangle -g1 vector -g2 vector -group1 resname RES and name A B -group2 resname RES and name A C
I have valid results using the above command. In fact, I didn't find any problem with -g1 angle also. On Thu, Jul 3, 2014 at 7:42 PM, gigo <g...@ibb.waw.pl> wrote: > Hi! > I find it impossible to calculate (some) angles between atoms using > dynamic selection in 'gmx gangle' command. The problem is, that the dynamic > selection mechanism persistently sorts numbers of atoms specified in the > input. So, if I have atoms A, B and C with ascending indexes, I am not able > to calculate angle B-A-C - I only get value for A-B-C, no matter how I > order them in the command line. Is there any way to do it without writing > an index file (which I have to parse anyway, because the same mechanism > sorts atoms in 'gmx select'...)? If not, I will submit a feature request on > redmine - something like -nosort option... > Regards, > > Grzegorz Wieczorek > -- > Gromacs Users mailing list > > * Please search the archive at http://www.gromacs.org/ > Support/Mailing_Lists/GMX-Users_List before posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > send a mail to gmx-users-requ...@gromacs.org. > -- With Best Wishes Venkat Reddy Chirasani PhD student Laboratory of Computational Biophysics Department of Biotechnology IIT Madras Chennai INDIA-600036 -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.