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Hello,</div>
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What I'm trying to do;<br class="">
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I'm attempting to add functionality to expanded ensemble.<br class="">
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What I've done so far;<br class="">
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I've added functionality to accept my mdp options and found pre-written functions to take advantage of.</div>
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Where I'm stuck;<br class="">
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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? </div>
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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?</div>
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I appreciate any advice that can be offered.</div>
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-ChrisM</div>
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<div class="">Mirabzadeh, Christopher <br class="">
Graduate Research Assistant/Physics Instructor<br class="">
Department of Physics<br class="">
University of Idaho<br class="">
Moscow, Id<br class="">
(509)339-5647<br class="">
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