本文翻译自CompChems的文章GROMACS Tutorial: Coarse-Grained Simulations with Martini 3 Force Field 粗粒化模拟与常规的全原子模拟没有本质的区别,(因此本文中一些Gromacs的基本知识会被省略,可以参考另一篇入门文章:GROMACS教程1:Lysozyme),唯一的不同点在于需要先将全原子模型转换成粗粒化模型, 通常的流程如下(下面...
tutorial coarse-grained-molecular-dynamics gromacs google-colab martini3 martini-cg Updated Oct 22, 2024 Jupyter Notebook MoMS-MMSB / Martini3-Graphene Star 0 Code Issues Pull requests This repository contains the tools to build the Martini 3 version of graphene (structure and ITP files) gr...
The Martini model is a popular force field for coarse-grained simulations. Membranes have always been at the center of its development, with the latest version, Martini 3, showing great promise in capturing more and more realistic behavior. In this chapter we provide a step-by-step tutorial ...