[gmx-developers] Re: NMR refinement

Zoltán Gáspári szpari at chem.elte.hu
Tue Jan 22 18:11:41 CET 2013

Dear Santhosh,

I am not sure I understand well what you would like to do, but f you would
like to modify the calculation for orientation restraints I advise you to
consult e.g.  code in orires,c and disre.c which use ensemble averaging and
thus you can get hints how to communicate within parallel simulations,
E.g. you could just copy the relevant variables from all nodes to the
master node and write them out at the steps desired.
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