On Wed, Jan 18, 2012, Jesper Sørensen wrote:
>
> Is this not a bug still though? Not that I mind changing the source
> code/parameter files at all, but shouldn't this work automatically.
As the archive states, there are no *Amber* parameters for magnesium; this
fix allows you to use some very old parameters, which can at least get you
started in the right direction, and which might be enough for problems that
don't depend strongly on what the magnesium is doing (e.g. if it is just
staying in one place and neutralizing negative charge.)
The next release will (probably) include this fix. I'm personally nervous
that people will expect Mg2+ to "just work"....
...dac
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Received on Wed Jan 18 2012 - 12:30:03 PST
