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

Neither the dihtrans.xvg nor the (dihedral)(RESIDUE)(nresnr).xvg for the
residues output.

Any help I would appreciate,

Best regards


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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