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📁 一个有用的分子动力学小辅助程序
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by	D.P. Laurieref	ACM TOMS 8 (1982) 210-218file	toms/585key	convergence, extrapolation, interpolation, least squares, Neville-Aitkengams	A7,E1cname	EXTRAPfor	sequence extrapolation and generalized interpolation by a linear combination of functions forming a Chebyshev systemalg	E-algorithm, Muhlbach-Neville-Aitken, Epsilon Algorithm of Wynnby	C. Brezinskiref	ACM TOMS 8 (1982) 290-301file	toms/586key	iterative methods, sparse matrixgams	D2b4name	ITPACK 2C (JCG, JSI, SOR, SSORCG, SSORSI, RSCG, and RSSI)for	large sparse linear systems by adaptive accelerated iterative methodsby	D.R. Kincaid et al.ref	ACM TOMS 8 (1982) 302-322file	toms/587key	linear least squares, constraints, covariance matrixgams	D9b1name	LSEI and WNNLSfor	least squares problems with linear equality and/or inequality constraintsby	R.J. Hanson and K.H. Haskellref	ACM TOMS 8 (1982) 323-333file	toms/588key	Hankel transforms, Bessel function first kind, convolution integralgams	C10f,J,J2name	HANKELfor	fast evaluation of complex Hankel transforms of orders 0 and 1 using related and lagged convolutions.by	W.L. Andersonref	ACM TOMS 8 (1982) 369-370file	toms/589key	matrix eigensystem, iterative method, eigensystem improvementgams	D2a4,D4c,D4c1b3,D4c2cname	SICEDRfor	improving the accuracy of computed real matrix eigenvalues and improving or computing the associated eigenvectorby	J.J. Dongarraref	ACM TOMS 8 (1982) 371-375file	toms/590key	generalized eigenvalue, QZ algorithmgams	D4c1b3name	DSUBSP and EXCHQZfor	deflating subspaces with specified spectrumby	P. Van Doorenref	ACM TOMS 8 (1982) 376-382file	toms/591key	linear model, variance, unbalanced data, missing cells, hypothesis testgams	L7dfor	storage-efficient analysis of variance of balanced data, unbalanced data, and unbalanced data with missing cellsby	W.J. Hemmerleref	ACM TOMS 8 (1982) 383-401file	toms/592key	optimal estimation, optimal interpolation, perfect splinesgams	E1aname	RANGEfor	Given values and a bound on the kth derivative, determines the range of possible values of a functionby	P.W. Gaffneyref	ACM TOMS 9 (1983) 98-116file	toms/593key	Helmholtz, capacitance matrix, fast poisson solver, conjugate gradientgams	I2b1a1bname	CMMEXP, CMMIMP, and CMMSIXfor	the Helmholtz equation on bounded nonrectangular planar regions with Dirichlet or Neumann boundary conditionsalg	Fourier method extended to nonrectangular regions using the capacitance matrix methodby	W. Proskurowskiref	ACM TOMS 9 (1983) 117-124file	toms/594key	roundoff analysis, relative errors, numerical stabilitygams	A3aname	automatic roundoff error analysis of numerical algorithmsby	J.L. Larson, M.E. Pasternak, and J.A. Wisniewskiref	ACM TOMS 9 (1983) 125-130file	toms/595key	hamiltonian circuit, depth-first searchgams	Pname	HCfor	finding one or more Hamiltonian circuits in a directed graphby	S. Martelloref	ACM TOMS 9 (1983) 131-138file	toms/596key	underdetermined system, parameterized equation, continuation, limit pointgams	F2name	PITCONfor	continuation, target points, limit pointsalg	local parameterization, curvature estimates to control stepsizeby	W.C. Rheinboldt and J.V. Burkardtref	ACM TOMS 9 (1983) 236-241file	toms/597key	Bessel functiongams	C10b3name	RIBESLfor	sequences of modified Bessel functions of the first kind (real argument and real orderby	W.J. Codyref	ACM TOMS 9 (1983) 242-245file	toms/598key	matrix equations, solvent, newtons method, qz algorithmgams	D8name	SQUINTfor	solvents of the matrix equation A*X**2 + B*X + C = 0by	G.W. Davisref	ACM TOMS 9 (1983) 246-254file	toms/599key	gamma, poisson distribution, random numbers, accept-reject methodgams	L6a7,L6a16,L6a21,L6a5,L6a14name	SEXPO, SGAMMA, SNORM, KPOISS, and SUNIFfor	exponential, gamma, normal, Poisson, and uniform distributionsby	J.H. Ahrens, K.D. Kohrt, and U. Dieterref	ACM TOMS 9 (1983) 255-257file	toms/600key	approximation, interpolation, spline approximation, quintic splinegams	E1aname	QUINAT, QUINEQ, and QUINDfor	quintic natural spline interpolation.  translation of algorithm 507by	J.G. Herriot and C.H. Reinschref	ACM TOMS 9 (1983) 258-259file	toms/601key	sparse matrixgams	D1b5,D1b6for	transposing, multiplying and adding pairs of sparse matricesesby	J.M. McNameeref	ACM TOMS 9 (1983) 344-345file	toms/602key	acceleration of convergence, divergent series, Levin's u transformgams	A7name	HURRYfor	accelerating the convergence of alternating and monotone sequences and seriesalg	Levin's u transform#	The routine estimates truncation and roundoff errors to#	make a near-optimal stopping decision and provide a good estimate of#	the accuracyby	T. Fessler, W.F. Ford, and D.A. Smithref	ACM TOMS 9 (1983) 355-357file	toms/603key	almost block and diagonal systems, gaussian elimination, 2 point BVPgams	D2a2,E3d,I1cname	COLROW and ARCECOfor	almost block diagonal linear systemsalg	modified alternate row and column elimination.by	J.C. Diaz, G. Fairweather, and P. Keastref	ACM TOMS 9 (1983) 376-380file	toms/604key	Remes algorithm, extremal polynomial, Richardson iterationgams	K2,D2e,C3bname	EXTREMfor	extremal polynomials.by	F.W. Sauerref	ACM TOMS 9 (1983) 381-383file	toms/605key	verifiers, standard conformance, Basic programming languagegams	S2name	PBASICfor	BASIC program for adherence to the American National Standard Minimal Standard for BASICby	T.R. Hopkinsref	ACM TOMS 9 (1983) 391-394file	toms/606key	expert systems, menu-driven applications, computer-aided instructiongams	R4,N4name	NITPACK, NITREEfor	decision treesby	P.W. Gaffney et al.ref	ACM TOMS 9 (1983) pp. 418-426file	toms/607key	text exchange, management, organization, distribution and maintenancegams	N4,Zname	TES (Text Exchange System)for	 transportable Fortran programs for management and exchange of programs and other textby	W.V. Snyder and R.J. Hansonref	ACM TOMS 9 (1983) 427-440file	toms/608key	quadratic assignment, heuristic algorithm, operations researchgams	G2bname	HGWfor	extended Koopmans-Beckmann quadratic assignment problemby	D.H. Westref	ACM TOMS 9 (1983) 461-466file	toms/609key	exponential and Bessel function integral, Bickley functionsgams	C10fname	BSKINfor	Bickley functions Ki(n,x), repeated integrals of the K0 Bessel function, for non-negative integers n and reals x.by	D.E. Amosref	ACM TOMS 9 (1983) 480-493file	toms/610key	psi functions, gamma function, derivative of gamma functiongams	C7cname	PSIFNfor	derivatives of the psi functionby	D.E. Amosref	ACM TOMS 9 (1983) 494-502file	toms/611key	trust regions, quasi-newton, secant update, reverse communicationgams	G1b1b,G1b1cname	SMSNO, SUMSL, and HUMSLfor	general unconstrained minimization problemsalg	model/trust-region approachby	D.M. Gayref	ACM TOMS 9 (1983) 503-524file	toms/612key	quadrature, 2-d integration, singular integrand, epsilon algorithmgams	H2b2a1name	TRIEXfor	integration over a trianglealg	adaptive subdivisional strategy with global acceptance criteria and incorporates the epsilon algorithm to speed convergenceby	E. de Doncker and I. Robinsonref	ACM TOMS 10 (1984) pp. 17-22file	toms/613key	minimum spanning tree, shortest connection networkgams	G2d2name	MSTPACfor	minimum spanning tree for moderate integer weights in a connected undirected graph represented in a forward star data structureby	R.E. Haymond, J.P. Jarvis, and D.R. Shierref	ACM TOMS 10 (1984) 108-111file	toms/614key	quadrature rule, optimal quadrature rule, singular integrandgams	H2a1a1,H2a3a1,H2a4a1name	INTHPfor	automatic numerical integration in Hp.#	The functions may have singularities at one or both endpoints of an#	interval. Each of finite, semi-infinite, and infinite intervals are#	admittedby	K. Sikorski, F. Stenger, and J. Schwingref	ACM TOMS 10 (1984) 152-160file	toms/615key	regression, least absolute valuegams	L8c3name	KBESTfor	linear regression under a least absolute value criterionalg	simplex method, branch-and-boundby	R.D. Armstrong, P.O. Beck, and M.T. Kungref	ACM TOMS 10 (1984) 202-206file	toms/616key	Hodges-Lehman location estimator, statisticsgams	L4a1b1name	HLQESTfor	hodges-lehman location estimatorby	J.F. Monahanref	ACM TOMS 10 (1984) 265-270file	toms/617key	solve nonlinear equations, differential equation methodgams	F2name	DAFNEfor	nonlinear systems based on the numerical solution of a Cauchy problem for a system of ordinary differential equations inspired by classical mechanicsby	F. Aluffi-Pentini, V. Parisi, and F. Zirilliref	ACM TOMS 10 (1984) 317-324).file	toms/618key	estimating sparse jacobian matricesgams	F3name	DSM and FDJSfor	estimating sparse Jacobian matricesby	T.J. Coleman, B.S. Garbow, and J.J. Moreref	ACM TOMS 10 (1984) 346-347file	toms/619key	Laplace transform, automatic numerical inversiongams	J3name	DLAINVfor	automatic numerical inversion of the Laplace transformalg	Durbin formula in combination with the epsilon algorithmby	R. Piessens and R. Huysmansref	ACM TOMS 10 (1984) 348-353file	toms/620key	references and keywords for collected algorithms from ACMgams	Zname	Data files containing references and keywords for the Collected Algorithms from ACMby	J.R. Rice and R.J. Hansonref	ACM TOMS 10 (1984) 359-360file	toms/621key	2d, nonlinear parabolic PDE's, multigrid, low storage requirementsgams	I2a1bname	BDMGfor	two-dimensional nonlinear parabolic differential equations on rectangular spatial domains with mixed linear boundary conditions.by	B.P. Sommeijer and P.J. van der Houvenref	ACM TOMS 10 (1984) 378-396file	toms/622key	simple macro processor, Fortrangams	Z,S1name	A simple macroprocessor for use in manipulating Fortran code as well as for general text processingby	J.R. Rice, C. Ribbens, and W.A. Wardref	ACM TOMS 10 (1984) 410-416file	toms/623key	data fitting and interpolation on the surface of a spheregams	E2bfor	interpolant with one continuous derivative from data values associated with arbitrarily distributed nodes on the surface of a sphereby	R.J. Renkaref	ACM TOMS 10 (1984) 417-436 and 437-439file	toms/624key	triangulation and interpolation of arbitrary points in a planegams	E2b,Pfor	triangulation and interpolation at arbitrarily distributed points in the planeby	R.J. Renkaref	ACM TOMS 10 (1984) 440-442file	toms/625key	2d domain processor, grid generationgams	I2b4,Pfor	relates a general two-dimensional domain to a rectangular grid laid over itby	J.R. Riceref	ACM TOMS 10 (1984) 443-452 and 453-462file	toms/626key	contour plotting, triangular mesh, FEMgams	Qname	TRICPfor	computing contours of a function defined by a set of irregularly distributed data points in the plane.by	A. Preusserref	ACM TOMS 10 (1984) 178-189file	toms/627key	Volterra integral equations, second kindgams	I3name	VE1for	Volterra integral equations.by	J.M. Bownds and L. Applebaumref	ACM TOMS 11 (1985) 58-65file	toms/628key	groebner basis, polynomial ideals, rational integersgams	C3bname	GROEBfor	canonical (or Groebner) bases of polynomial idealsby	F. Winkler et al.ref	ACM TOMS 11 (1985) 66-78file	toms/629key	3d Laplace equation, double potential, spherical harmonicsgams	I2b1a1bname	LAPLACfor	interior Dirichlet problem for Laplace's equation on a general three dimensional domainalg	integral equation techniquesby	K.E. Atkinsonref	ACM TOMS 11 (1985) 85-96file	toms/630key	local minimia, nonlinear function, conjugate gradient, quasi-newtongams	G1b1a,G1b1bname	BBVSCGfor	a variable storage Fortran subprogram for function minimizationby	A. Buckley and A. Lenirref	ACM TOMS 11 (1985) 103-119file	toms/631key	find bracketed zero, Larkin's method, rational interpolationgams	F1bname	ZERO1 and ZERO2for	finding a bracketed zeroalg	Larkin's method of rational interpolationby	V. Nortinref	ACM TOMS 11 (1985) 120-134file	toms/632key	0-1 multiple knapsack problemgams	G2c3name	MKPfor	0-1 multiple knapsack problemby	S. Martello and P. Tothref	ACM TOMS 11 (1985) 135-140file	toms/633key	linear dependency analysis, multivariate datagams	L8fname	LDAfor	linear dependency analysis of multivariate databy	R.C. Ward, G.J. Davis, and V.E. Kaneref	ACM TOMS 11 (1985) 170-182file	toms/634key	multinomial fitting, least squaresgams	K1a1bname	CONST and EVALfor	fitting multinomials in a least-squares senseby	R.H. Bartels and J.J. Jezioranskiref	ACM TOMS 11 (1985) 218-228file	toms/635key	complex linear systems, L-infinity norm, constraints on unknownsgams	D9b2name	Chebyshev solution of systems of complex linear equations with linear inequality constraints and simple bound constraintsby	R.L. Streitref	ACM TOMS 11 (1985) 242-249file	toms/636key	estimating sparse hessian matrices, difference of gradientsgams	G4fname	DSSM and FDHSfor	estimating sparse Hessian matricesby	T.F. Coleman, B.S. Garbow, and J.J. Moreref	ACM TOMS 11 (1985) 363-377 and 378file	toms/637key	2nd order elliptic PDEs, bicubic hermite polynomials, general domaingams	I2b1a3name	GENCOLfor	linear second-order elliptic problems with general linear boundary conditions on non-rectangular two-dimensional domainsalg	collocation with bicubic Hermite polynomialsby	E.N. Houstis, W.F. Mitchell, and J.R. Riceref	ACM TOMS 11 (1985) 379-412 and 413-415file	toms/638key	2nd order elliptic PDEs, bicubic hermite, rectangular domaingams	I2b1a3name	INTCOL and HERMCOLfor	linear second-order elliptic problems on rectangular two-dimensional domains with general linear boundary conditions or uncoupled boundary conditionsalg	collocation with bicubic Hermite polynomialsby	E.N. Houstis, W.F. Mitchell, and J.R. Riceref	ACM TOMS 11 (1985) 379-412 and 416-418file	toms/639key	integration, oscillatory integrands, periodicgams	H2a3a1name	OSCINTfor	integration of some infinitely oscillating tailsby	J. Lyness and G. Hinesref	ACM TOMS 12 (1986) 24-25file	toms/640key	complex frequency response matrix, continuous-time state space modelsgams	G3,L10cname	SFRMGfor	complex frequency response matrix C*E*B, where E is the inverse of (FREQ*I - A) and FREQ is a complex scalar taking values along the imaginary axis for continuous-time systems and on the unit circle for discrete-time systemsby	A.J. Laubref	ACM TOMS 12 (1986) 26-33file	toms/641key	solution of general integer systems of linear equationsgams	D2a1,D9a1name	EXSOLGfor	exact least squares solution of linear equations with integer coefficientsby	J. Springerref	ACM TOMS 12 (1986) p. 149

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