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. 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 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.