AMBER Archive (2008)

Subject: AMBER: QM/MM simulation

From: Syed Tarique Moin (
Date: Sat Nov 22 2008 - 02:00:36 CST


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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