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Parallelization of novel algorithms in Gromacs

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Title Parallelization of novel algorithms in Gromacs
Period 10 / 2010 - 10 / 2011
Status Current
Research number OND1325196
Data Supplier NWO

Abstract

The Gromacs package is in a continuous process of enrichment with new algorithms for molecular dynamics. Going from the current level of prototyping for those algorithms to the level of professional parallelization requires a concentrated, guided effort. In this project we aim to implement and parallelize a number of promising recent algorithms for molecular dynamics in Gromacs. A second direction is to add to the existing mixed MPI-SMP scheme of parallelization the use of graphical processors through the involvement of GPU-CUDA programming. Many times the program is run on single quadcores or opteron stations and adding the possibility of using the power of graphical cards will speed up the simulations.

Related organisations

Related people

Researcher Dr. N. Goga
Project leader Prof.dr. S.-J. Marrink

Classification

D13500 Physical chemistry
D13700 Theoretical chemistry, quantum chemistry
D16200 Software, algorithms, control systems

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