[Debichem-commits] [debichem] r5665 - /

mbanck at alioth.debian.org mbanck at alioth.debian.org
Sat Jun 13 14:30:43 UTC 2015


Author: mbanck
Date: 2015-06-13 14:30:43 +0000 (Sat, 13 Jun 2015)
New Revision: 5665

Modified:
   PROSPECTIVE_PACKAGES
Log:
Added QMMMW

Modified: PROSPECTIVE_PACKAGES
===================================================================
--- PROSPECTIVE_PACKAGES	2015-06-13 14:26:08 UTC (rev 5664)
+++ PROSPECTIVE_PACKAGES	2015-06-13 14:30:43 UTC (rev 5665)
@@ -972,3 +972,12 @@
    the techniques described Electron flow in reaction mechanisms -- revealed
    from first principles and implemented in IboView, curly arrow reaction
    mechanisms can be determined directly from first principles!
+
+* QMMMW
+** http://qe-forge.org/gf/project/qmmmw/
+** http://www.sciencedirect.com/science/article/pii/S0010465515001678
+** GPLv3
+
+QMMM wrapper is based on the original idea and code MS2 of Riccardo Di Meo.
+QMMMW, works as an interface between the Born-Oppenheimer DFT engine of Quantum
+ESPRESSO and the classical Dynamics engine of LAMMPS. 




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