Dear all
We are having trouble using the timerge function in parmed.
In particular, if we try to follow the tutorials A9 for a change in side
chain, the system hangs for a long time.
We are testing some smaller systems, and it seems that the scaling with
system size is really bad.
Can someone give us some idea abou how long one might expect the timerge
to take vs system size ?
thanks
adrian
--
Dr. Adrian E. Roitberg
University of Florida Research Foundation Professor.
Department of Chemistry
University of Florida
roitberg.ufl.edu
352-392-6972
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Received on Thu Mar 16 2017 - 08:00:04 PDT
