[gmx-users] gmx chi package not working
Gilberto Valdes
gilbertovgx at gmail.com
Tue Feb 20 02:09:52 CET 2018
Dear gromacs users,
I'm trying to calculate side chain dihedral angles and rotamers for the
residues in my protein. I used gmx chi package in gromacs 5.1.3 with the
following command line,
gmx chi -f traj.xtc -s topol.tpr -ot -g -rt -all yes
Calculations seems to run but only appear the files
order.xvg,
chi.log
restrans.xvg
Neither the dihtrans.xvg nor the (dihedral)(RESIDUE)(nresnr).xvg for the
residues output.
Any help I would appreciate,
Best regards
Gilberto
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