[gmx-users] command line with gangle

[Justin Lemkul]

On 3/20/15 11:49 AM, ABEL Stephane 175950 wrote:
> 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)
>

http://www.gromacs.org/Documentation/How-tos/Using_Commands_in_Scripts

-Justin

-- 
==================================================

Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441
http://mackerell.umaryland.edu/~jalemkul

==================================================