Sökning: "OPLS-AA"

Hittade 1 uppsats innehållade ordet OPLS-AA.

  1. 1. Analys av Organiska Molekyler i Mikroskopiska Vattendroppar

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

    Författare :David Sawert; Oskar Anderhagen Holmes; Aron Johanson; [2020]
    Nyckelord :Simulering; Kraftfält; CGENFF; OPLS-AA; GAFF; CHARMM; AMBER;

    Sammanfattning : The aim of the study was to analyse where different organic molecules situated themselves in relation to the water surface of a water microdroplet and use the resulting data to compare three different forcefields in the simulation package GROMACS. The forcefields used were: General AMBER forcefield (GAFF), Optimized potentials for liquid simulations - all atoms (OPLS-AA), and CHARMM general force field (CGenFF). LÄS MER