David,
Thank you very much for your response and your insightful
comments on such energy decompositions, I really appreciated
it.
Thanks!
Shan-Ho
-----------------------------
Shan-Ho Tsai
GACRC/EITS, University of Georgia, Athens GA
On Wed, 3 Sep 2014, David A Case 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.]
>
>
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Received on Wed Sep 03 2014 - 19:00:02 PDT
