Error and timing analysis of multiple time-step integration methods for molecular dynamics
- Guowen Han
- Yuefan Deng
- et al.
- 2007
- Computer Physics Communications
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90 results for Glenn J. Martyna
Solution structure of the aqueous model peptide N-methylacetamide
- Susan K. Allison
- Simon P. Bates
- et al.
- 2006
- Journal of Physical Chemistry B
A unified formalism for many-body polarization and dispersion: The quantum Drude model applied to fluid xenon
- Troy W. Whitfield
- Glenn J. Martyna
- 2006
- Chemical Physics Letters
Ab initio and empirical model MD simulation studies of solvent effects on the properties of N-methylacetamide along a cis-trans isomerization pathway
- Yves A. Mantz
- Helene Gerard
- et al.
- 2006
- Journal of Physical Chemistry B
A Liouville-operator derived measure-preserving integrator for molecular dynamics simulations in the isothermal-isobaric ensemble
- Mark E. Tuckerman
- José Alejandre
- et al.
- 2006
- Journal of Physics A: Mathematical and General
Structural properties of liquid N-methylacetamide via ab initio, path integral, and classical molecular dynamics
- T.W. Whitfield
- J. Crain
- et al.
- 2006
- Journal of Chemical Physics
Structural correlations and motifs in liquid water at selected temperatures: Ab initio and empirical model predictions
- Yves A. Mantz
- Bin Chen
- et al.
- 2005
- Journal of Physical Chemistry B
Structure and hydrogen bonding in neat N-methylacetamide: Classical molecular dynamics and raman spectroscopy studies of a liquid of peptidic fragments
- T.W. Whitfield
- G. Martyna
- et al.
- 2005
- Journal of Physical Chemistry B
Liquid NMA: A surprisingly realistic model for hydrogen bonding motifs in proteins
- Troy W. Whitfield
- Glenn J. Martyna
- et al.
- 2005
- Chemical Physics Letters
Efficient evaluation of nonlocal pseudopotentials via euler exponential spline interpolation
- Hee-Seung Lee
- Mark E. Tuckerman
- et al.
- 2005
- ChemPhysChem