On Sat, May 21, 2016, LI An-Bang wrote:
>
> I am going through Amber tutorial A3 "MM-PBSA" to learn how to calculate
> binding energy.
> (Webpage: http://ambermd.org/tutorials/advanced/tutorial3/ )
> And I find the final PBSA results are quite different from that in the
> tutorial.
It would help a lot if you could pinpoint the differences between your outputs
and those in the tutorial. Are your GB results the same as in the tutorial?
Are some components of the PBSA calculation the same and some different?
If so, please do as much analysis as you can do isolate the problem and
describe it concisely.
...thx...dac
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Received on Sat May 21 2016 - 05:30:05 PDT
