[gmx-users] Saving filtered trajectory using gmx anaeig

James Starlight jmsstarlight at gmail.com
Tue Apr 2 16:13:54 CEST 2019

Dear Gromacs users!

Normally to save a filtered trajectory (as NMR-like ensemble) along
selected PCs i use
gmx anaeig -v eigenvect.trr -s reference -f $dcd -first 1 -last 2
-filt snapshots_alongPC1_PC2pdb

Would it be possible to save a fewer number of snapshots in the -filt
trajectory but with the maximum RMSD between selected part of the
structure? Or alternatively can I cluster the filtered trajectory to
obtain these snapshots with the maximized RMSD e.g. using g_cluster?

Thanks in advance!

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