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
Received on Wed Sep 03 2014 - 18:30:03 PDT
