From: Brian Radak (bradak_at_anl.gov)
Date: Mon Oct 23 2017 - 14:07:13 CDT
Can anyone explain (or offer citations for where I might read about) the
"flat" and "smooth" energies that come out of NAMD? The latter is the
one reported as TOTAL3 in the standard ENERGY log. Are these
specifically related to the BBK integrator and/or RESPA scheme?
-- Brian Radak Postdoctoral Appointee Leadership Computing Facility Argonne National Laboratory 9700 South Cass Avenue, Bldg. 240 Argonne, IL 60439-4854 (630) 252-8643 brian.radak_at_anl.gov
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