On Tue, Feb 19, 2013, Robin Betz wrote:
>
> addIonsRand replaces random solvent molecules with ions, and to grab a
> solvent molecule's position uses its imaging atom. The problem is that for
> some reason TIP4P water doesn't have an imaging atom. In solvent.lib the
> entries for TIP4PEWBOX and TIP4PBOX have an imaging atom index of 0:
Sounds like we should fix TIP4PEWBOX. I'm not sure how these were made in the
first place, but it should be possible to make them have an imaging atom.
...dac
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Received on Wed Feb 20 2013 - 12:00:03 PST
