[gmx-developers] dhdl expanded ensemble

Mirabzadeh, Christopher (mira2978@vandals.uidaho.edu) mira2978 at vandals.uidaho.edu
Thu Aug 27 20:20:59 CEST 2015


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.


Mirabzadeh, Christopher
Graduate Research Assistant/Physics Instructor
Department of Physics
University of Idaho
Moscow, Id

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