Re: [AMBER-Developers] Patch to sander/pmemd.amba for Amoeba Metal Ion Capability

From: case <>
Date: Tue, 15 Jun 2010 12:20:55 -0400

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
> 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 repo. It's
not clear whether we should try to make this into a bugfix for backport to

...thanks for the contribution....dac

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Received on Tue Jun 15 2010 - 09:30:04 PDT
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