On Mon, 2014-03-24 at 13:41 +0000, Debayan Chakraborty wrote:
> Dear AMBER developers,
> I am interfacing a few of my
> subroutines with AMBER, and I need to call the subroutines which computes
> the GB energies and gradients. Can anyone please direct me to the relevant
> sections of the code within the sander module.
In the sander source directory: egb.F90
You might have more luck working through the source code in NAB, though
($AMBERHOME/AmberTools/src/sff/eff.c (the "REAL_T egb" function),
depending on your application.
HTH,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Mon Mar 24 2014 - 07:00:06 PDT
