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