AMBER Archive (2008)

Subject: AMBER: QM/MM simulation

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

Hello,

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?

Regards

      
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" (in the *body* of the email)
      to majordomo_at_scripps.edu