[gmx-users] g_rotacf error

Tiago Gomes tiagogomes89 at gmail.com
Tue Oct 29 21:02:26 CET 2013

Hello gromacs users,

I´m currently tring to calculate S2 order parameters for comparison with
nmr data and other simulations.
When i try the command for the NH vector:
g_rotacf -s ../protein.tpr -d -P 2 -n nh.ndx -f ../protein_fit.xtc -w

It gives me the only half of the residues (NH vectors). It detects the
index file with the correct number of atoms, but i only get data for 57

>From the log: Group     0 (             NH) has   114 elements

Tried a lot o playing with the index file to no sucess. The conversion of
the tpr file to a pdb seems to give the correct numbering. Any insights?

Thank you very much,


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