AMBER Archive (2008)
Subject: AMBER: QM/MM simulation
From: Syed Tarique Moin (tarisyed_at_yahoo.com)
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?