Results 171 to 180 of about 22,786 (211)
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TNAMD: Implementation of TIGER2 in NAMD
Computer Physics Communications, 2010Replica-exchange molecular dynamics (REMD) must be used to enhance sampling when there are significant (relative to kT) barriers between different parts of the phase space. TIGER2 is a next-generation REMD method that offers more efficient sampling compared to the original REMD method by reducing the number of replicas required to span a given ...
Mark J Biggs
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NAMD: a Parallel, Object-Oriented Molecular Dynamics Program
International Journal of High Performance Computing Applications, 1996NAMD is a molecular dynamics program designed for high performance simulations of large biomolecular systems on parallel computers. An object-oriented design imple mented using C++ facilitates the incorporation of new algorithms into the program. NAMD uses spatial decom position coupled with a multithreaded, message-driven design, which is shown to ...
Attila Gursoy, Klaus Schulten
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Stereotactic radiotherapy for nAMD: areas for improvement
Lancet, TheDongli Zhao +4 more
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Note: NAMD–LP: Filtering and Translating NAMD-generated Files
Molecular Simulation, 2005Currently, science is in a technological boom with many new and improved scientific tools entering the marketplace.
Eric T. Williams +2 more
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The Journal of Physical Chemistry B
Molecular dynamics (MD) simulations provide an invaluable platform for exploring the dynamics of complex biomolecular systems at atomic resolution. However, compatibility issues between force fields and MD software engines can limit the interoperability and transferability of simulations.
Jorge Cantero +4 more
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Molecular dynamics (MD) simulations provide an invaluable platform for exploring the dynamics of complex biomolecular systems at atomic resolution. However, compatibility issues between force fields and MD software engines can limit the interoperability and transferability of simulations.
Jorge Cantero +4 more
openaire +2 more sources
Experiences Porting NAMD to the Data Parallel C++ Programming Model
International Workshop on OpenCL, 2022HPC applications have a growing need to leverage heterogeneous computing resources with a vendor-neutral programming paradigm. Data Parallel C++ is a programming language based on open standards SYCL, providing a vendor-neutral solution. We describe our experiences porting the NAMD molecular dynamics application with its GPU-offload force kernels to ...
David J, Hardy +3 more
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Intravitreal brolucizumab for nAMD - real-world data.
2023Purpose To present the real world outcomes of brolucizumab treatment for nAMD Methods A single center retrospective study of 407 consecutive patients 57 5 female, mean age at first application 76 2 8 4 years, with no group differences) with neovascular age related macular degeneration ( treated with brolucizumab 6 mg/ 0 05 mL) intravitreally from April
Predović, Jurica, Martinčević, Dora
openaire
Supporting NAMD Application on the Grid Using GPE
2008Molecular simulations are playing important role in understanding the mechanisms at microscopic level of all organisms. Increasing computer power available at single computers is still not enough for the molecular simulations. In this case, the grid middleware which has the ability to distribute calculations in a seamless and secure way over different ...
Rafał Kluszczyński, Piotr Bała
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