Re: [AMBER] writing out atom radii optimized for PBSA (radiopt=1)

From: Jason Swails <>
Date: Fri, 08 Nov 2013 07:11:53 -0500

On Fri, 2013-11-08 at 09:50 +0100, Vlad Cojocaru wrote:
> Dear all,
> I am wondering if there is any way to write out the atomic radii that
> are optimized for PBSA and are not available from the topology file
> (those used when radiopt=1 in sander/pbsa) ...

You would have to modify the PBSA code to do that. I believe the
"sa_driver.F90" file is the one that you want to look at.

They may also be available in the original publication (the reference is
in the AmberTools 13 manual -- I don't have it handy right now).

Good luck,

Jason M. Swails
Rutgers University
Postdoctoral Researcher
AMBER mailing list
Received on Fri Nov 08 2013 - 04:30:03 PST
Custom Search