Dear amber users,
I don't know whether this is the intended use for trajout or a bug. I have
the following script:
parm junk.top
trajin junk.dcd
readdata junk.dat name H2
filter H2:2 min 0.5 max 1.5
trajout junk.pdb pdb start 1 stop 1 offset 1
I want to save as "junk.pdb" the first frame for which H2:2 lies in between
0.5 and 1.5. On the other hand, what is saved is just the first frame of
junk.dcd. Thus the filtering condition is ignored when passing options
"start 1 stop 1 offset 1" to trajout.
For my intended use, I have to piece the script into two scripts:
parm junk.top
trajin junk.dcd
readdata junk.dat name H2
filter H2:2 min 0.5 max 1.5
trajout intermediate.dcd dcd #only H2:2 min 0.5 max 1.5 frames are saved
parm junk.top
trajin intermediate.dcd
trajout junk.pdb pdb start 1 stop 1 offset 1
Best,
Jose
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Received on Tue Feb 24 2015 - 15:00:06 PST
