[gmx-users] trjconv select group

Mark Abraham Mark.Abraham at anu.edu.au
Fri Feb 3 15:03:41 CET 2012

On 4/02/2012 12:56 AM, francesca vitalini wrote:
> Yes but those tips are not for bash scripts... :(

You asked how to make the script always use the same 
no-longer-interactive selection. That's the information on the page we 
linked. The bash loop glue you'll have to work out for yourself 
according to your needs :-) For example,

for i in $(seq 0 4000); do
     echo 1 1 | trjconv -dump $i -s your.pdb -f the.xtc -o some.gro


> 2012/2/3 Mark Abraham <Mark.Abraham at anu.edu.au 
> <mailto:Mark.Abraham at anu.edu.au>>
>     On 4/02/2012 12:21 AM, francesca vitalini wrote:
>         Hi!
>         I have to use the gromacs command trjconv to obtain a .gro
>         file from a .xtc and a .pdb file. I have to do it for several
>         files in a bash for loop so I'd rather prefer to find a way to
>         make my script type in the trjconv interactive terminal always
>         the same number for the system. Any tips?
>     Check out
>     http://www.gromacs.org/Documentation/How-tos/Using_Commands_in_Scripts
>     Mark
>     -- 
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