[gmx-developers] Small hack regarding dihedrals

MURAT OZTURK murozturk at ku.edu.tr
Wed Sep 25 14:15:32 CEST 2013

Hey guys,
I am trying to introduce a small hack that will  turn off dihedrals if the
middle bond is longer than a threshold.

It should be as simple as

midDist= iprod(r_jk,r_jk)
midDist *= gmx_insqrt(midDist)

if ( midDist > threshold)  {don't even bother calculating anything for this
else {continue as usual}

But there are so many functions in bondfree.c. I need to locate that is
responsible for regular, periodical dihedrals (type 1). Which one is this?
My suspects are..

dopdihs, dopdihs_XXXX (noener etc.) , pdihs, pdihs_XXXX (noener etc.)

Is there any documentation I can look at to figure our what these do? There
are not many comments within the code.

I appreciate the input. This is all for a fancy coarse grained system.

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