AMBER: Ligand energy minimization

From: Dong Xu <d1xu.ucsd.edu>
Date: Mon, 12 May 2008 15:07:31 -0700

Hi All,

I was wondering about the procedure to set up Amber to perform energy
minimization of the ligand in the protein binding site environment.
I'd like to first treat protein rigid and only optimize the ligand. If
possible, I'd like to also try optimize both ligand and selected
binding site residues.

Any suggestions are greatly appreciated.

Dong Xu
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" (in the *body* of the email)
      to majordomo.scripps.edu
Received on Wed May 14 2008 - 06:07:27 PDT
Custom Search