[gmx-users] Using g_energy in a noninteractive mode script

[Jay Mashl]

On Thu, 12 Oct 2006, hseara at netscape.net wrote:
> Dear Users,
>
> I'm constructing a script to analize my dynamics. I need to run g_energy for 
> some of these analisis. I set everything to run without interaction with the 
> exception of the property I want as an output. Any one know how to call from 
> bash g_energy totally noninteractive mode. For instace I would like box-X as 
> an output. I'm using gromacs v-3.3.1
>  
> Thantks
> Hector Martínez-Seara Monné
> University of Barcelona

Hector,

The general idea is that when you know what you have to manually enter (e.g., 
$STRING), then the command you need is

   echo "$STRING" | g_energy -f  ener.edr


For earlier version of Gromacs, use the number of the item instead, e.g.,

   echo "13" | g_energy -f energ.edr

Jay

-- 
R. Jay Mashl
University of Illinois
mashl at uiuc.edu
(Tel)217-244-5818
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