[gmx-users] Scripting Analysis tools in tcsh
ababakha at mccammon.ucsd.edu
Fri Jun 30 19:48:04 CEST 2006
Hello GMX users,
(this may be more of a tcsh question, but here goes anyway).
I'm trying to write a script to go through some trajectories and
calculate hbonding. It looks like this:
foreach number (1 2 3 4 5 6 7 8 9 10 11)
g_hbond -f ../../FullMD/FullMD$number.trr -s
../../FullMD/FullMD$number.tpr -num hbnum-all-$number <<+
Here I'm using the g_hbond tool, and I'm trying to automate the process
of selecting groups (I want groups 1 and 12).
When I run this, the first iteration (number = 1) is executed just fine.
Groups 1 and 12 are automatically selected. The analysis is completed,
but then the loop is aborted. (It doesn't go on to number = 2). There
is no error message.
Without the "<<+ 1 12 + " syntax, the loop works just fine (but I have
to manually select the groups for each iteration of the loop. So I
think I have a subtle syntax issue here.
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