[gmx-users] trjconv select group
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:
> 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
> gmx-users mailing list gmx-users at gromacs.org
> <mailto:gmx-users at gromacs.org>
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