592 search results - page 16 / 119 » Large Scale Simulation of Parallel Molecular Dynamics |
CPHYSICS
2007
13 years 7 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...
ICS
1993
Tsinghua U.
13 years 12 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 ...
IJHPCA
2008
13 years 8 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 ...
ICCD
2008
IEEE
14 years 4 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
13 years 7 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...