[gmx-users] trjconv select group

[francesca vitalini]

Sure!
My code is

#!/bin/bash
for ((i=1; i<=357; i=$i+3))
do
trjconv -f ../xtc/300-${i}.xtc -s ../../dynamin_dimer_phfitted.pdb -o
../cg_gro/300-${i}.gro -pbc whole
done

very stupidly I just need to type 0 all the time in the interactive window
that trjconv opens.
Any help?
Thanks

2012/2/3 lina <lina.lastname at gmail.com>

> On Friday 03,February,2012 09:56 PM, francesca vitalini wrote:
>
>> Yes but those tips are not for bash scripts... :(
>>
>
> You'd better post what you have done so far about this script,
>
> probably someone can help you improve or refine it.
>
>
>
>>
>>
>> 2012/2/3 Mark Abraham <Mark.Abraham at anu.edu.au
>> <mailto:Mark.Abraham at anu.edu.**au <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<http://www.gromacs.org/__Documentation/How-tos/Using___Commands_in_Scripts>
>>
>>    <http://www.gromacs.org/**Documentation/How-tos/Using_**
>> Commands_in_Scripts<http://www.gromacs.org/Documentation/How-tos/Using_Commands_in_Scripts>
>> >
>>
>>    Mark
>>
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