Stochastic actions for diffusive dynamics: Reweighting, sampling, and minimization

被引:45
作者
Adib, Artur B. [1 ]
机构
[1] NIDDK, Chem Phys Lab, NIH, Bethesda, MD 20892 USA
关键词
D O I
10.1021/jp0751458
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
In numerical studies of diffusive dynamics, two different action functionals are often used to specify the probability distribution of trajectories, one of which requires the evaluation of the second derivative of the potential in addition to the force. Here it is argued that both actions are equivalent prescriptions for the purposes of reweighting and sampling trajectories, whereas the most probable path is more generally given by the global minimum of the action involving the second derivative term. The answer to this apparent paradox lies in the nondifferentiable character of Brownian paths, as well as in the "entropy" associated with a given trajectory.
引用
收藏
页码:5910 / 5916
页数:7
相关论文
共 19 条
[1]  
Allen M. P., 2009, Computer Simulation of Liquids
[2]  
[Anonymous], 1990, HDB STOCHASTIC METHO
[3]  
CHAICHIAN M, 2000, PATH INTEGRALS PHYS, V1
[4]   Transition path sampling and the calculation of rate constants [J].
Dellago, C ;
Bolhuis, PG ;
Csajka, FS ;
Chandler, D .
JOURNAL OF CHEMICAL PHYSICS, 1998, 108 (05) :1964-1977
[5]   Efficient transition path sampling: Application to Lennard-Jones cluster rearrangements [J].
Dellago, C ;
Bolhuis, PG ;
Chandler, D .
JOURNAL OF CHEMICAL PHYSICS, 1998, 108 (22) :9236-9245
[6]   ONSAGER-MACHLUP FUNCTION AS LAGRANGIAN FOR MOST PROBABLE PATH OF A DIFFUSION PROCESS [J].
DURR, D ;
BACH, A .
COMMUNICATIONS IN MATHEMATICAL PHYSICS, 1978, 60 (02) :153-170
[7]   Simulation of protein folding by reaction path annealing [J].
Eastman, P ;
Gronbech-Jensen, N ;
Doniach, S .
JOURNAL OF CHEMICAL PHYSICS, 2001, 114 (08) :3823-3841
[8]   Temperature dependent reaction coordinates [J].
Elber, R ;
Shalloway, D .
JOURNAL OF CHEMICAL PHYSICS, 2000, 112 (13) :5539-5545
[9]   Dominant pathways in protein folding [J].
Faccioli, P. ;
Sega, M. ;
Pederiva, F. ;
Orland, H. .
PHYSICAL REVIEW LETTERS, 2006, 97 (10)
[10]   PATH INTEGRAL SOLUTIONS OF STOCHASTIC-EQUATIONS FOR NON-LINEAR IRREVERSIBLE-PROCESSES - THE UNIQUENESS OF THE THERMODYNAMIC LAGRANGIAN [J].
HUNT, KLC ;
ROSS, J .
JOURNAL OF CHEMICAL PHYSICS, 1981, 75 (02) :976-984