[gmx-users] gmx chi package not working

David van der Spoel spoel at xray.bmc.uu.se
Tue Feb 20 08:19:19 CET 2018

Den 2018-02-20 kl. 02:09, skrev Gilberto Valdes:
> 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
Try gmx chi -h to start with. Then investigate the -maxchi option.

David van der Spoel, Ph.D., Professor of Biology
Head of Department, Cell & Molecular Biology, Uppsala University.
Box 596, SE-75124 Uppsala, Sweden. Phone: +46184714205.

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