On Friday 03,February,2012 10:02 PM, francesca vitalini wrote:
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-${i}.gro -pbc whole
try touch a file as index.txt and put 0 in the index.txt
trjconv -f ../xtc/300-${i}.xtc -s ../../dynamin_dimer_phfitted.pdb -o
../cg_gro/300-${i}.gro -pbc < index.txt
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.lastn...@gmail.com <mailto:lina.lastn...@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.abra...@anu.edu.au
<mailto:mark.abra...@anu.edu.au>
<mailto:mark.abra...@anu.edu.__au <mailto:mark.abra...@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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