Pedro Alexandre de Araújo Gomes Lapido Loureiro a écrit :
echo 3 4 5 6 7 | program
I said many index groups.
Even with hundreds of groups, this is quite trivial, you could use
something like :
make_ndx -f ini/${molecule}.gro \
-o ini/${molecule}.ndx &> ini/make_ndx.log <<EOF
1 | 12
13 | 14
q
EOF
This is what i use for instance for coupling solvent and ions (13|14)
and protein + ligand (1|12).
You can extend your groups as you need (you just need to check first how
these groups are defined, but this is quite straigtforward and within
half and hour (using the trials and check method) you'll get the
complete group list you need (if this is quite logical, you can even do
it inside a loop). Probably much faster than using a C programming.
scripting + using the regular program is in my humble opinion a far more
robut approach than modifying the code for your own (think about
maintenance ...).
Hope this helps,
Stéphane
--
Stéphane Téletchéa, PhD. http://www.steletch.org
Unité Mathématique Informatique et Génome http://migale.jouy.inra.fr/mig
INRA, Domaine de Vilvert Tél : (33) 134 652 891
78352 Jouy-en-Josas cedex, France Fax : (33) 134 652 901
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