Self-penalty walk

In the self-penalty walk (SPW) method of Czerminski and Fiber [Czerminski and Fiber 1990 Nowak et al. 1991] a polymer is constructed that consists of a series of M -F 2 monomers. Fach monomer is a complete copy of the actual system and so there are (M + 2)N atoms present in the calculation. The two ends of the polymer correspond to the two minima between which we are trying to elucidate the pathway (the reactant and the product ). 

In the Self Penalty Walk (SPW) method the whole reaction path is approximated by minimizing the average energy along the path, given as a line integral between the reactant and product geometries (R and P). 

The Self Penalty Walk Method 330 The Hohenberg-Kohn Theorems 409 ... 

Self Penalty Walk (SPW) optimization, 330 Stretch energy, in force field energies, 8 70 ... 

Nowak VV, R Czerminski and R Elber 1991. Reaction Path Study of Ligand Diffusion in Proteins Application of the Self Penalty Walk (SPW) Method to Calculate Reaction Coordinates for the Motion of CO through Leghemoglobin Journal of the American Chemical Society 113 5627-5737. 

Multi-structure interpolation methods chain, locally updated planes, self-penalty walk, conjugate peak refinement and nudged elastic band... 

Generate an initial guess for the path connecting the initial and final coordinates of the system using an MEP algorithm, such as self-penalty walk (SPW) or nudged-elastic band. ... 

Nowak, W., Czerminski, R., 8c Elber, R. (1991). Reaction path study of ligand diffusion in proteins Application of the self penalty walk (SPW) method to calculate reaction coordinates for the motion of CO through leghemoglobin. Journal of the American Chemical Society, 113, 5627. 

CPR = conjugate peak refinement GDIIS = geometry direct inversion in the iterative subspace GE = gradient extremal LST = linear synchronous transit LTP = line then plane LUP = locally updated planes NR = Newton-Raph-son P-RFO = partitioned rational function optimization QA = quadratic approximation QST = quadratic synchronous transit SPW = self-penalty walk STQN = synchronous transit-guided quasi-Newton TRIM = trust radius image minimization TS = transition structure. 

Second-Order Polarization Propagator Approximation (SOPPA) model, 261 Second-order SCF methods, 74 Secular equations, 65, 102 Segmented contraction of basis sets, 157 Self Penalty Walk (SPW) optimization, 330 Self-Consistent Field (SCF), 57, 63 Self-Consistent Reaction Field (SC,RF) models, 393... 

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