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-- Ray Luo, Ph.D. Professor, Biochemistry, Molecular Biophysics, Chemical Physics, Chemical and Biomedical Engineering University of California, Irvine, CA 92697-3900 On Wed, Sep 3, 2014 at 6:12 PM, David A Case <case.biomaps.rutgers.edu> wrote: > On Wed, Sep 03, 2014, Shan-ho Tsai wrote: >> >> I have just installed the serial version of Amber14 >> (with updates 1 to 5 installed) and AmberTools14 (with >> updates 1 to 11 installed) using the gnu 4.7.1 compilers >> on our Linux cluster (64-bit RHEL5). All Amber14 tests >> passed, but the sander_pbsa_decres test in the AmberTools >> test suite failed (all other AmberTools tests passed). >> The differences from the output file provided are very >> large (see below). > > Thanks for the report. We are aware of this, and the bug is entered into > bugzilla (bug #282). It's been a busy time, and no one has yet been able to > track it down. If you plan to look a decomposition of PB energies, you should > take care. > > ....dac > > [General caveat about such energy decompositions: (1) they are approxiate > and somewhat arbitrary; (2) if you decompose numbers enough different ways, > you increase your chances of being fooled by finding some combination of terms > that appears to explain some trend.] > > > _______________________________________________ > AMBER mailing list > AMBER.ambermd.org > http://lists.ambermd.org/mailman/listinfo/amber _______________________________________________ AMBER mailing list AMBER.ambermd.org http://lists.ambermd.org/mailman/listinfo/amberReceived on Fri Sep 19 2014 - 10:30:02 PDT