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
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