Sökning: "gromacs"

Visar resultat 11 - 15 av 19 uppsatser innehållade ordet gromacs.

  1. 11. Melting points of binary and ternary eutectic chloride salts : MD simulations on LiCl-NaCl-KCl and its binary constituents

    Uppsats för yrkesexamina på avancerad nivå,

    Författare :André Larsson Sihm; [2019]
    Nyckelord :Liquid metal battery; molecular dynamics; simulation; eutectic; salt;

    Sammanfattning : This thesis investigates how well the Alexandria (WBK) force-field can predict themelting point for multi-cation chloride salts with molecular dynamic (MD) simulationsin Gromacs 4.6.7. Researched is the eutectic ternary salt LiCl-NaCl-KCl(53. LÄS MER

  3. 12. Formation of Monolayered Phospholipids using Molecular Dynamics

    Kandidat-uppsats, Uppsala universitet/Molekyl- och kondenserade materiens fysik

    Författare :Rebecka Lexelius; [2018]
    Nyckelord :phospholipids; lipids; DPPC; monolayer; molecular dynamics; MD; molecular dynamics simulation; GROMACS; biological membrane; lipid concentration; biophysics;

    Sammanfattning : The very fundamental properties of biological membranes can be understood by studying their formation. This sets a good foundation for research related to how the membranes interact with organic molecules and ions; something of great value in the quest of explaining transport phenomena through cell membranes. LÄS MER

  4. 13. Molecular Dynamics Simulations of CsCl in Water

    L3-uppsats, Uppsala universitet/Molekyl- och kondenserade materiens fysik

    Författare :Pamela H.W. Svensson; [2017]
    Nyckelord :Molecular; Dynamics; Simulations; of; CsCl; in; Water; md; gromacs; calculation; salt; Large; Angle; X-ray; Scattering; LAXS;

    Sammanfattning : Salt is a common substance of which the structure has been investigated in this study. Molecular dynamics simulations has been performed of a solution of Caesium Chloride in water for four different concentrations. LÄS MER

  5. 14. Experimental and theoretical studies of water droplet surfaces in the presence of glycerol

    Uppsats för yrkesexamina på avancerad nivå, Uppsala universitet/Institutionen för fysik och astronomi

    Författare :Nygren Anton; [2017]
    Nyckelord :glycerol; water surface; BESSY II; MD; GROMACS; PES; XPS; glycerol; vattenytor; BESSY II; MD; GROMACS; PES; XPS;

    Sammanfattning : Water aerosols affect the climate because they have an impact on the radiation balance and cloud formation. Water is present in all forms in the atmosphere (water, ice and steam), for example as rain and hail. Water aerosols play an important role in many biological and chemical processes in the atmosphere. LÄS MER

  7. 15. Implementation of the Particle Mesh Ewald method on a GPU

    Master-uppsats, KTH/Numerisk analys, NA

    Författare :Iupinov Alexei; [2016]
    Nyckelord :;

    Sammanfattning : The Particle Mesh Ewald (PME) method is used for efficient long-range electrostatic calculations in molecular dynamics (MD). In this project, PME is implemented for a single GPU alongside the existing CPU implementation, using the code base of an open source MD software GROMACS and NVIDIA CUDA toolkit. LÄS MER