OpenMM is a toolkit for molecular simulation using high performance GPU code. simulationmolecular-dynamics UpdatedNov 11, 2024 C++ deepmodeling/deepmd-kit Star1.5k Code Issues Pull requests Discussions A deep learning package for many-body potential energy representation and molecular dynamics ...
Molecular dynamics is a method for simulating the movement of atoms and molecules. It is now widely used to investigate condensed-phase systems, such as solutions, macromolecules, colloids, and inorgadoi:10.1007/978-1-4615-4189-9_16Giovanni Ciccotti...
Chapter 1-Fundamentals of classical molecular dynamics simulation Pages 1-40 Purchase View chapter Select Chapter 2 - Potential energy functions Book chapterAbstract only Chapter 2-Potential energy functions Pages 41-65 Purchase View chapter Select Chapter 3 - Control techniques of molecular dynamics simu...
Molecular Dynamics (MD) simulations of uniaxial tension at nanolevel have been carried out at a constant rate of loading (500ms−1) on some single-crystal cubic metals, both FCC (Al, Cu, and Ni) and BCC (Fe, Cr, and W) to investigate the nature of deformation and fracture. Failure ...
对于一名理工科刚入组的小白来说,模拟似乎是我们都要经历学习的一种手段。尤其是涉及化工、能源、材料等相关领域,目前不论是做CFD计算流体仿真还是Molecular Simulation微观分子模拟都是较为常见的手段,不同的是两种方法的出发点和侧重点是不同的。就我自身情况而言,我刚进组两种模拟都不会(因为本科期间学的是建环专...
Plot of kinesin dipole moment dynamics, for five different electric field conditions: no electric field applied (black), 100 MV/m X direction (red); −X direction (magenta), Y (blue), −Y (cyan). The electric field is applied throughout the whole duration of the simulation. The thick...
Discovery Studio is a software package for molecular modeling and simulation, developed by Dassault Systèmes BIOVIA. It includes a range of tools for molecular docking, virtual screening, protein modeling, and analysis of molecular dynamics simulations. The molecular docking component is used to predict...
MDAnalysis is a Python library to analyze molecular dynamics simulations. mdanalysis.org Topics pythonsciencemolecular-dynamicscomputational-chemistrymolecular-simulationmolecular-dynamics-simulationtrajectory-analysismdanalysis Resources Readme License View license ...
分子动力学模拟(Molecular dynamics simulation)简称为MD模拟,其基本模拟过程是在一定系综及已知分子位能函数的条件下, … emuch.net|基于74个网页 2. 分子动力模拟 其利用分子动力模拟(Molecular Dynamics Simulation)的技巧,从微观粒子间之运动行为了解其微观的释放行为并探讨释放 … ...
The function of the molecular dynamics method was restricted by a final time step between 1–5 fs, that was needed to define the best degrees of freedom in the simulation, namely, the vibration of bonds and angles involving hydrogen atoms. Algorithms for most lipids in the CHARMM36 force ...