TY - JOUR
T1 - Exact rate calculations by trajectory parallelization and tilting
AU - Vanden-Eijnden, Eric
AU - Venturoli, Maddalena
N1 - Funding Information:
This work was motivated by a question from Benoît Roux. Partial support by NSF (Grant Nos. DMS-0718172 and DMS-0708140) and ONR (Grant No. N00014-04-1-6046) is also acknowledged.
PY - 2009
Y1 - 2009
N2 - A sampling procedure to compute exactly the rate of activated processes arising in systems at equilibrium or nonequilibrium steady state is presented. The procedure is a generalization of the method proposed in [A. Warmflash, J. Chem. Phys. 127, 154112 (2007); A. Dickson, J. Chem. Phys. 130, 074104 (2009)] in which one performs simulations restricted into cells by using a reinjection rule at the boundaries of the cells which is consistent with the exact probability fluxes through these boundaries. Our generalization uses results from transition path theory which indicate how to tilt the dynamics to calculate reaction rates.
AB - A sampling procedure to compute exactly the rate of activated processes arising in systems at equilibrium or nonequilibrium steady state is presented. The procedure is a generalization of the method proposed in [A. Warmflash, J. Chem. Phys. 127, 154112 (2007); A. Dickson, J. Chem. Phys. 130, 074104 (2009)] in which one performs simulations restricted into cells by using a reinjection rule at the boundaries of the cells which is consistent with the exact probability fluxes through these boundaries. Our generalization uses results from transition path theory which indicate how to tilt the dynamics to calculate reaction rates.
UR - http://www.scopus.com/inward/record.url?scp=68249138537&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=68249138537&partnerID=8YFLogxK
U2 - 10.1063/1.3180821
DO - 10.1063/1.3180821
M3 - Article
C2 - 19655850
AN - SCOPUS:68249138537
SN - 0021-9606
VL - 131
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
IS - 4
M1 - 044120
ER -