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Pallavi-Banerjee21 / votca

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relative entropy: add reweighting based update of parameters #157

Open GoogleCodeExporter opened 8 years ago

GoogleCodeExporter commented 8 years ago 
Currently short CG MD simulation is performed in each relative entropy update 
step to compute CG ensemble averages. Alternative approach is to reweight the 
initial (step 0) CG configurations to obtain CG ensemble averages (Eq. 54 
Chaimovich and Shell, J. Chem. Phys. 134, 094112, 2011). 
This eliminates the need to perform CG-MD in each RE update and hence, reduces 
the computation time.

Original issue reported on code.google.com by symasha...@gmail.com on 6 Apr 2014 at 1:36