592 search results - page 16 / 119 » Large Scale Simulation of Parallel Molecular Dynamics |
108
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CPHYSICS
2007
15 years 1 months ago
2007
A new method was proposed by Mongan et al for constant pH molecular dynamics simulation and was implemented in AMBER 8 package. Protonation states are modeled with different char...
129
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ICS
1993
Tsinghua U.
15 years 5 months ago
1993
Tsinghua U.
Performance monitoring of large scale parallel computers creates a dilemma: we need to collect detailed information to find performance bottlenecks, yet collecting all this data ...
145
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IJHPCA
2008
15 years 1 months ago
2008
We present a de novo hierarchical simulation framework for first-principles based predictive simulations of materials and their validation on high-end parallel supercomputers and ...
120
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ICCD
2008
IEEE
15 years 10 months ago
2008
IEEE
—One of the major design verification challenges in the development of Anton, a massively parallel special-purpose machine for molecular dynamics, was to provide evidence that co...
JCC
2008
15 years 1 months ago
2008
Abstract: Molecular dynamics simulations of the RN24 peptide, which includes a diverse set of structurally heterogeneous states, are carried out in explicit solvent. Two approaches...