On Mon, Jun 14, 2010, MengJuei Hsieh wrote:
>
> I got a patch from Yue Shi of Prof. Pengyu Ren's lab in UT Austin, via the
> documentation she provided at
> http://water.bme.utexas.edu/wiki/index.php/Software:amber and adapted it
> into amber11 style. It provides the ability for current Amber Amoeba code to
> deal with Mg++, Ca++, and Zn++. Also a way to utilize soft_atom table for
> softcore free energy calculation was added.
I've added to this to the master branch of the git.ambermd.org repo. It's
not clear whether we should try to make this into a bugfix for backport to
amber11.
...thanks for the contribution....dac
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Received on Tue Jun 15 2010 - 09:30:04 PDT
