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  • *Experience using GROMACS and Gaussian for QM/MD simulations ...n computational science (Code porting to scientific frameworks, hybrid CFD-Md simulation with scheduling of coupled applications)
    5 KB (702 words) - 13:38, 8 July 2011
  • ...GENAME}} |?description}} ([http://en.wikipedia.org/wiki/Molecular_dynamics MD], Newtonian motion simulation in systems with hundreds to millions of parti
    566 bytes (65 words) - 12:29, 12 September 2011
  • //std::map<std::string, std::string> md = i->GetMetaData(); //for (std::map<std::string, std::string>::iterator mi = md.begin(); mi != md.end(); ++mi)
    5 KB (587 words) - 13:03, 28 September 2011
  • ...GENAME}} |?description}} ([http://en.wikipedia.org/wiki/Molecular_dynamics MD]).
    550 bytes (69 words) - 09:48, 23 January 2013
  • |description=Computational Chemistry - MD Simulations in Umeå This one day course is an introduction to Computational Chemistry and MD Simulations, with half of the time dedicated to running GROMACS at HPC2N.
    1 KB (163 words) - 08:08, 28 February 2020
  • |description=Computational Chemistry - MD/CHARMM course in Umeå This one day course is an introduction to Computational Chemistry and MD Simulations, with half of the time dedicated to running CHARMM at HPC2N.
    1 KB (144 words) - 08:33, 28 February 2020
  • |description=Course: Computational Chemistry - MD Simulations (NAMD) This one day course is an introduction to Computational Chemistry and MD Simulations, with half of the time dedicated to running NAMD at HPC2N. Ther
    903 bytes (130 words) - 09:13, 28 February 2020
  • |description=Computational Chemistry - Enhanced Sampling MD Course at HPC2N in Umeå This one day MD course will look at enhanced sampling, with a focus on NAMD. During the aft
    864 bytes (131 words) - 08:19, 28 February 2020
  • |description=Efficient MD simulations at HPC2N ...omplished by tuning the appropriate SLURM switches and flags proper to the MD packages.
    1,013 bytes (150 words) - 08:09, 28 February 2020
  • ...course is taught by key developers and/or principal investigators of major MD simulation packages.
    2 KB (255 words) - 12:26, 29 January 2020
  • |description=Efficient MD simulations at HPC2N ...omplished by tuning the appropriate SLURM switches and flags proper to the MD packages.
    1 KB (154 words) - 08:09, 28 February 2020
  • |description=Running MD applications efficiently in HPC |fields=MD; High performance computing; SLURM
    1,004 bytes (165 words) - 13:55, 23 February 2021
  • |fields=QM/MM; MD; High performance computing ...lar Mechanics (QM/MM) simulations. We will start from scratch by setting a MD simulation, in the first half-day of the course, and then use this system t
    1 KB (178 words) - 14:56, 9 November 2021