[gmx-users] command line with gangle
ABEL Stephane 175950
Stephane.ABEL at cea.fr
Fri Mar 20 16:49:48 CET 2015
Hello all,
I have a stupid question :
I would like to use gangle (v5.0.4) with the following command line
gmx_mpi gangle -f conv3.xtc -s 60_SDS_CHARMM_5_NAP_504_run_1.tpr -n paipai_dist_theta.ndx -g1 plane -group1 -g2 plane -group2 -oav test_angle.xvg -b 39000 -e 40000 < test_angle.txt
Without the "test_angle.txt" file I need to press the following buttons for selecting the group 0 and 3
0 Enter Ctrl-D 3 Enter Ctrl D.
How to include these commands in a text file (e.g. test_angle.txt) for that the calculation starts automatically (i.e. for instance with a bash script)
Thanks in advance for your help
Stéphane
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