On Wed, May 24, 2006, luckyang.gmail.com wrote:
>
> I am trying to study a polymer system with TraPPE-united atom force field.
> Since there is no partial charge in any atom of the system, I turn off PME
> using "use_pme=0" and "eedmeth=4" to save the computer time. At the same
> time, I perform a regular simulation (NPT) with PME on and "EW_TYPE=0". I
> would expect these two simulations will give me identical or similar
> results. However, I found that the potential energy of the two systems has
> a big difference
You need to identify the source of the difference; probably just looking at a
single point will suffice. Turn on the "verbose" option in the &ewald
namelist, and look carefully at a single point calculation with both options.
Find out what's different.
[Aside, once you have everything working, setting eedmeth=5 should save a
little time compared to eedmeth=4, since you avoid some square roots.]
...regards...dac
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Received on Fri May 26 2006 - 21:05:19 PDT
