AMBER: QM/MM simulation

From: Syed Tarique Moin <>
Date: Sat, 22 Nov 2008 00:00:36 -0800 (PST)


I have developed a parameter for the active site of metalloprotein containing iron in its active site, now i am going to do a MD simulation for whole protein using this developed parameter. I want to know about the QM/MM simulation that i want to use this technique also. For QM/MM technique, Is force field for the metal site required to prepare the prmtop and inpcrd files for the further process i.e. QM/MM simulation using amber?


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Received on Fri Dec 05 2008 - 16:20:18 PST
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