Hi everyone,
I'm trying to figure out how to get cpptraj to write all of the output from a clustering calculation.
runanalysis cluster C data P:1-30 crdset crds \
hieragglo clusters 20 averagelinkage \
rms :13-18,31-37,59-72 sieve 10 random \
out out.dat \
summary summary.dat \
info info.dat \
summaryhalf part.dat \
When I run just this, most of the info I'd normally see in the "info" file is written to the screen. If I add "writedata clstr.dat C" after the runanalysis command, then "clstr.dat" contains the output I'd expect to see in the file specified by the "out" option. However, I can't get it to print either the "summary" or "summaryhalf" data.
Is there any way to make cpptraj write out all of the data files as I have specified them in the cluster command? If not, is there some way to specify which data the "writedata" command writes?
Thanks,
Gard
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Received on Fri Apr 10 2015 - 12:00:03 PDT
