AMBER Archive (2008)

Subject: RE: AMBER: Is G_disp calculated in MM_PBSA now?

From: Ray Luo (rayhuangluo_at_gmail.com)
Date: Mon Aug 11 2008 - 14:33:14 CDT

Yes, it has been in Amber since version 9. Amber 10 has an updated
implementation .

 

All the best,
Ray

 

==========================================
Ray Luo, Ph.D.
Associate Professor
Dept Molecular Biology & Biochemistry
University of California, Irvine, CA 92697
USPS: PO Box 3900 Email: rluo_at_uci.edu
Phones: (949) 824-9528, 9562
Web: http://rayl0.bio.uci.edu/
==========================================

 

-----Original Message-----
From: owner-amber_at_scripps.edu [mailto:owner-amber_at_scripps.edu] On Behalf Of
cgji
Sent: Saturday, August 09, 2008 5:52 AM
To: amber
Subject: AMBER: Is G_disp calculated in MM_PBSA now?

 

Dear Amber users,

 

Nonpolar solvation in MM_PBSA can be expressed as

Gnp = Gdisp + Gcavity

       = Gdisp + CAVITY_SURFTEN * SASA + CAVITY_OFFSET.

 

Is this term "Gdisp" calculated in Amber now ?

 

Thanks for your advice.....

 

 

 

 

 

 

2008-08-09

  _____

cgji

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