[AMBER] Transformation from cartesian to torsion space

From: Siddhartha Jain <tmfs10.gmail.com>
Date: Mon, 22 Jan 2018 15:00:39 -0500

Hi,

So from what I've been reading, AMBER force field has terms that depend on
the dihedral angle. However if you ask for gradients via sander, you get
gradients for the cartesian space. So I'm guessing that in the function to
compute the energy, there's a transformation from cartesian to torsion
space?

What transformation is used?

Thanks
--Sid 

-- 
https://tmfs10.github.io
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Jan 22 2018 - 12:30:03 PST
Custom Search