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

From: MengJuei Hsieh <mengjueh.uci.edu>
Date: Mon, 14 Jun 2010 19:02:06 -0700

Hi Folks,

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.

The patched programs passed the test cases in amber11/test (gfortran
4.4/intel fortran 11).

Mengjuei Hsieh, Molecular Biology & Biochem, Univ. of California Irvine.

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Received on Mon Jun 14 2010 - 19:30:03 PDT
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