Dear Jason,
Thank you for the information. I will definitely look
through the NAB source code as well.
Debayan
On Mon, Mar 24, 2014 at 1:56 PM, Jason Swails <jason.swails.gmail.com>wrote:
> 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
>
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Mar 24 2014 - 07:30:02 PDT
