On Sat, May 21, 2016, LI An-Bang wrote:
> I compared my results with that on the tutorial page.
> (http://ambermd.org/tutorials/advanced/tutorial3/py_script/section2.htm )
>
> only the nonpolar part of the PB results are different.
> The nonpolar parts in my results are shown with components "ENPOLAR" and "EDISPER",
> while the nonpolar parts on the webpage are shown only with "ECAVITY".
OK...the way in which nonpolar components of PBSA are done by default has
changed over the years--others on the list can give more details here. Look
at the value of the "inp" variable: it may be different in your run than in
the one on the tutorial -- it's very easy for tutorials to get out of date.
....dac
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Received on Sat May 21 2016 - 10:30:03 PDT
