[gmx-users] command line with gmx_mpi gangle for choosing the vector formed by coms of two planes

LIANG Xujun Xujun.LIANG at cea.fr
Wed Apr 8 10:33:30 CEST 2015

Hello all,

I have one question:

I would like to compute the angle between the normal vector of plane 1 and the com vector of plane 1 and plane 2 using gmx_mpi gangle (version 5.0.4). The command is as follows:

gmx_mpi gangle -f ....xtc -s ....tpr -n ....ndx -g1 plane -group1 -g2 vector -group2 -oav test_angle_vector.xvg -b .. -e ...

After enter the above command, I need to make the following choices:
0- <enter>-<ctrl-D>-com of group 0 plus com of group 1-<enter>-<ctrl-D>

For automatically analyzing, I wrote the above choice into a text file----echo -e "0\r com of group 0 plus com of group 1\r",  unfortunately, it doesn't work.

Could you please tell me how can I achieve the above goal?

Thanks for your help in advance!


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