[gmx-users] Calculate dihedrals

[Marko Petrovic]

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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