[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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