[gmx-developers] dhdl expanded ensemble

[Mirabzadeh, Christopher (mira2978@vandals.uidaho.edu)]

Hello,

What I'm trying to do;
I'm attempting to add functionality to expanded ensemble.

What I've done so far;
I've added functionality to accept my mdp options and found pre-written functions to take advantage of.

Where I'm stuck;
I need the derivative of the Hamiltonian with respect to lambda at every md step. I'm having a hard time narrowing down this variable. I know it's calculated and I see in mdebin.c there is a line that says "/* store_dh is dE */". Is the derivative "store_dhdl[]=enerd->term[F_DVDL]"?  Or, is this already being called somewhere in expanded.c that I can take advantage of, maybe dfhist?

Is the dhdl automatically calculated? Where is it stored? If dhdl isn’t being calculated automatically, is there an mdp option or mdrun flag that I need?

I appreciate any advice that can be offered.

-ChrisM

Mirabzadeh, Christopher
Graduate Research Assistant/Physics Instructor
Department of Physics
University of Idaho
Moscow, Id
(509)339-5647



-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-developers/attachments/20150827/753f90f1/attachment.html>