Blog
About

3
views
0
recommends
+1 Recommend
0 collections
    0
    shares
      • Record: found
      • Abstract: not found
      • Article: not found

      Interaction-component analysis of the urea effect on amino acid analogs

      ,

      Physical Chemistry Chemical Physics

      Royal Society of Chemistry (RSC)

      Read this article at

      ScienceOpenPublisher
      Bookmark
          There is no author summary for this article yet. Authors can add summaries to their articles on ScienceOpen to make them more accessible to a non-specialist audience.

          Related collections

          Most cited references 79

          • Record: found
          • Abstract: not found
          • Article: not found

          Comparison of simple potential functions for simulating liquid water

            Bookmark
            • Record: found
            • Abstract: found
            • Article: not found

            GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation.

            Molecular simulation is an extremely useful, but computationally very expensive tool for studies of chemical and biomolecular systems. Here, we present a new implementation of our molecular simulation toolkit GROMACS which now both achieves extremely high performance on single processors from algorithmic optimizations and hand-coded routines and simultaneously scales very well on parallel machines. The code encompasses a minimal-communication domain decomposition algorithm, full dynamic load balancing, a state-of-the-art parallel constraint solver, and efficient virtual site algorithms that allow removal of hydrogen atom degrees of freedom to enable integration time steps up to 5 fs for atomistic simulations also in parallel. To improve the scaling properties of the common particle mesh Ewald electrostatics algorithms, we have in addition used a Multiple-Program, Multiple-Data approach, with separate node domains responsible for direct and reciprocal space interactions. Not only does this combination of algorithms enable extremely long simulations of large systems but also it provides that simulation performance on quite modest numbers of standard cluster nodes.
              Bookmark
              • Record: found
              • Abstract: not found
              • Article: not found

              A smooth particle mesh Ewald method

                Bookmark

                Author and article information

                Journal
                PPCPFQ
                Physical Chemistry Chemical Physics
                Phys. Chem. Chem. Phys.
                Royal Society of Chemistry (RSC)
                1463-9076
                1463-9084
                2013
                2013
                : 15
                : 12
                : 4377
                Article
                10.1039/c3cp43346c
                © 2013
                Product
                Self URI (article page): http://xlink.rsc.org/?DOI=c3cp43346c

                Comments

                Comment on this article