[gmx-users] gmx chi: chi.log output all rotamers always 0

[Ebert Maximilian]

hi list,

using gmx chi -s file.tpr -f file.xtc -maxchi 1 -all -g -o i try to get the different rotamers and transition between them per ns. however, the chi.log output file has for every residue only this:

Residue LYS12
Angle [   AI,   AJ,   AK,   AL]  rotamers  0  g(-)  t  g(+)
--------------------------------------------
  Chi1[ 120, 122, 124, 127]    0.00    0.00    0.00    0.00


any idea why? the xtc file is aligned and pbc was solved beforehand.

Thank you very much,

Max