[gmx-users] trjconv select group
francesca.vitalini11 at gmail.com
Fri Feb 3 15:16:05 CET 2012
Thanks. I wasusing the echo command after the trjconv command and of course it wasn't working. Now it does. The for loop is not a problem, was just how to tell in the script to print the 0 in the interactive window
Il giorno 03/feb/2012, alle ore 15.03, Mark Abraham ha scritto:
> 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>
>> On 4/02/2012 12:21 AM, francesca vitalini wrote:
>> 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
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