There is a discrepancy between the Sample LMOD program and its output in
the AmberTools13 manual, section 19.5.6. (Earlier AmberTools manuals
also have the issue)
The manual states that the output includes:
"Time in libLMOD = 13.880 CPU sec
Time in NAB and libs = 63.760 CPU sec"
and that the program "saves the low-energy conformations in PDB files."
In my hands, I get none of these - and indeed - the needed code seems
missing from the manual's example.
I can easily complete the manual's example code by pasting/reworking nab
code from the tail of
$AMBERHOME/AmberTools/examples/nab/lmod_dock/vanco_lmod_dock.nab
But it might be worth the trouble fixing the version in the manual, to
save another user from running the sample code, and fretting over lack
of output :)
Best
Chris
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Received on Thu May 30 2013 - 13:30:02 PDT
