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Results: 1-19 |
Results: 19
Understanding modern molecular dynamics: Techniques and applications (vol 105B, pg 159, 2000)
Authors: Tuckerman, ME Martyna, GJ
Citation: Me. Tuckerman et Gj. Martyna, Understanding modern molecular dynamics: Techniques and applications (vol 105B, pg 159, 2000), J PHYS CH B, 105(31), 2001, pp. 7598-7598
Constrained isothermal-isobaric molecular dynamics with full atomic virial
Authors: Ciccotti, G Martyna, GJ Melchionna, S Tuckerman, ME
Citation: G. Ciccotti et al., Constrained isothermal-isobaric molecular dynamics with full atomic virial, J PHYS CH B, 105(28), 2001, pp. 6710-6715
A dual length scale method for plane-wave-based, simulation studies of chemical systems modeled using mixed ab initio/empirical force field descriptions
Authors: Yarne, DA Tuckerman, ME Martyna, GJ
Citation: Da. Yarne et al., A dual length scale method for plane-wave-based, simulation studies of chemical systems modeled using mixed ab initio/empirical force field descriptions, J CHEM PHYS, 115(8), 2001, pp. 3531-3539
Non-Hamiltonian molecular dynamics: Generalizing Hamiltonian phase space principles to non-Hamiltonian systems
Authors: Tuckerman, ME Liu, Y Ciccotti, G Martyna, GJ
Citation: Me. Tuckerman et al., Non-Hamiltonian molecular dynamics: Generalizing Hamiltonian phase space principles to non-Hamiltonian systems, J CHEM PHYS, 115(4), 2001, pp. 1678-1702
Understanding modern molecular dynamics: Techniques and applications
Authors: Tuckerman, ME Martyna, GJ
Citation: Me. Tuckerman et Gj. Martyna, Understanding modern molecular dynamics: Techniques and applications, J PHYS CH B, 104(2), 2000, pp. 159-178
Nonequilibrium molecular dynamics
Authors: Mundy, CJ Balasubramanian, S Bagchi, K Tuckerman, ME Martyna, GJ Klein, ML
Citation: Cj. Mundy et al., Nonequilibrium molecular dynamics, REV COMP CH, 14, 2000, pp. 291-397
Calculation of neutron spectra for hydrogen in zeolites: rotational motions and translational motions in the Born-Oppenheimer limit
Authors: Bug, ALR Martyna, GJ
Citation: Alr. Bug et Gj. Martyna, Calculation of neutron spectra for hydrogen in zeolites: rotational motions and translational motions in the Born-Oppenheimer limit, CHEM PHYS, 261(1-2), 2000, pp. 89-110
Constant pressure path integral molecular dynamics studies of quantum effects in the liquid state properties of n-alkanes
Authors: Balog, E Hughes, AL Martyna, GJ
Citation: E. Balog et al., Constant pressure path integral molecular dynamics studies of quantum effects in the liquid state properties of n-alkanes, J CHEM PHYS, 112(2), 2000, pp. 870-880
Exploiting multiple levels of parallelism in Molecular Dynamics based calculations via modern techniques and software paradigms on distributed memorycomputers
Authors: Tuckerman, ME Yarne, DA Samuelson, SO Hughes, AL Martyna, GJ
Citation: Me. Tuckerman et al., Exploiting multiple levels of parallelism in Molecular Dynamics based calculations via modern techniques and software paradigms on distributed memorycomputers, COMP PHYS C, 128(1-2), 2000, pp. 333-376
Amplitudes and frequencies of protein dynamics: Analysis of discrepancies between neutron scattering and molecular dynamics simulations
Authors: Tarek, M Martyna, GJ Tobias, DJ
Citation: M. Tarek et al., Amplitudes and frequencies of protein dynamics: Analysis of discrepancies between neutron scattering and molecular dynamics simulations, J AM CHEM S, 122(42), 2000, pp. 10450-10451
Computer simulation studies of finite temperature conformational equilibrium in alanine-based peptides
Authors: Samuelson, S Martyna, GJ
Citation: S. Samuelson et Gj. Martyna, Computer simulation studies of finite temperature conformational equilibrium in alanine-based peptides, J PHYS CH B, 103(10), 1999, pp. 1752-1766
On the classical statistical mechanics of non-Hamiltonian systems
Authors: Tuckerman, ME Mundy, CJ Martyna, GJ
Citation: Me. Tuckerman et al., On the classical statistical mechanics of non-Hamiltonian systems, EUROPH LETT, 45(2), 1999, pp. 149-155
"Comment on 'Simple reversible molecular dynamics algorithms for Nose-Hoover chain dynamics' " (vol 110, pg 3623, 1999)
Authors: Tuckerman, ME Martyna, GJ
Citation: Me. Tuckerman et Gj. Martyna, "Comment on 'Simple reversible molecular dynamics algorithms for Nose-Hoover chain dynamics' " (vol 110, pg 3623, 1999), J CHEM PHYS, 111(7), 1999, pp. 3313-3313
Simulation studies of liquid ammonia by classical ab initio, classical, and path-integral molecular dynamics
Authors: Diraison, M Martyna, GJ Tuckerman, ME
Citation: M. Diraison et al., Simulation studies of liquid ammonia by classical ab initio, classical, and path-integral molecular dynamics, J CHEM PHYS, 111(3), 1999, pp. 1096-1103
Molecular dynamics algorithms for path integrals at constant pressure
Authors: Martyna, GJ Hughes, A Tuckerman, ME
Citation: Gj. Martyna et al., Molecular dynamics algorithms for path integrals at constant pressure, J CHEM PHYS, 110(7), 1999, pp. 3275-3290
Comment on "Simple reversible molecular dynamics algorithms for Nose-Hoover chain dynamics" [J. Chem. Phys. 107, 9514, 1997]
Authors: Tuckerman, ME Martyna, GJ
Citation: Me. Tuckerman et Gj. Martyna, Comment on "Simple reversible molecular dynamics algorithms for Nose-Hoover chain dynamics" [J. Chem. Phys. 107, 9514, 1997], J CHEM PHYS, 110(7), 1999, pp. 3623-3625
A reciprocal space based method for treating long range interactions in abinitio and force-field-based calculations in clusters
Authors: Martyna, GJ Tuckerman, ME
Citation: Gj. Martyna et Me. Tuckerman, A reciprocal space based method for treating long range interactions in abinitio and force-field-based calculations in clusters, J CHEM PHYS, 110(6), 1999, pp. 2810-2821
Quantum dynamics via adiabatic ab initio centroid molecular dynamics
Authors: Marx, D Tuckerman, ME Martyna, GJ
Citation: D. Marx et al., Quantum dynamics via adiabatic ab initio centroid molecular dynamics, COMP PHYS C, 118(2-3), 1999, pp. 166-184
Two dimensional umbrella sampling techniques for the computer simulation study of helical peptides at thermal equilibrium: The 3K(I) peptide in vacuoand solution
Authors: Samuelson, SO Martyna, GJ
Citation: So. Samuelson et Gj. Martyna, Two dimensional umbrella sampling techniques for the computer simulation study of helical peptides at thermal equilibrium: The 3K(I) peptide in vacuoand solution, J CHEM PHYS, 109(24), 1998, pp. 11061-11073
Risultati: 1-19 |