Hi, On Wed, Mar 25, 2020 at 1:10 PM Marko Petrovic <ma...@kth.se> wrote:
> Hello > > I want to calculate som singular dihedral values and I know this is > simple, but can't figure out the usage of "gmx gangle" . I tried using "gmx > angle" but the results were not what I was hoping for as it calculates an > average of the specified angles and seems to be meant for averaging many > angles calculations. > You can use gmx angle with the -all option. With the option -all the first graph is the average and the rest are the individual angles. Or in alternative use an index file with 1 dihedral angle http://manual.gromacs.org/documentation/2018/onlinehelp/gmx-angle.html?highlight=gmx%20angle > Using the .gro and .ndx files from my call to "gmx angle" > > gmx angle -f start.gro -n test.ndx -type dihedral > > to a all to "gmx gangle" > > gmx gangle -g1 dihedral -f start.gro -n test.ndx > > You could try to add the option -group1 selection http://manual.gromacs.org/documentation/2018/onlinehelp/gmx-gangle.html?highlight=gmx%20gangle Best regards Alessandra > this starts a dialogue where I initially tried selecting groups defined in > the .ndx file, no error message suggests I've been successful. Pressing > ctrl+d ends the run with the following message: > > > Reading frames from gro file 'GROningen Mixture of Alchemy and > Childrens' Stories', 22 atoms. > Last frame 0 time 0.000 > Analyzed 1 frames, last time 0.000 > > But I can't find any output anywhere. What am I missing? > > > With Regards > Marko Petrovic > Educator > Computational Science and Technology > School of Electrical Engineering and Computer Science > KTH Royal Institute of Technology > -- > 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. -- 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.