陈正隆-《分子模拟的理论与实践》讲习班教材(共2个分卷).part1.rar.RAR,这是一本不错的书籍，望大家喜欢。

CCDC GOLD Suite 5.3 linux版 分子模型研究软件，分子对接模拟软件，包括安装包授权文件和补丁，补丁解压密码xiaoqq@foxmail.com GOLD has proven success in virtual screening, lead optimisation, and identifying the correct binding mode of active molecules. Comprehensively validated and widely used, GOLD enables you to make confident binding mode predictions, and achieve high database enrichments. GOLD reliably identifies the correct binding mode for a large range of test set cases, and has been shown to perform favourably against other docking tools in numerous independent studies. GOLD is highly configurable allowing you to take full advantage of your knowledge of a protein-ligand system in order to maximise docking performance. GOLD enables complete user control over speed versus accuracy settings, from efficient virtual screening of large compound libraries, to highly accurate exhaustive sampling for lead optimisation. With a wide range of available scoring functions and customisable docking protocols, GOLD provides consistently high performance across a diverse range of receptor types. GOLD accounts for receptor flexibility through side-chain flexibility and most importantly ensemble docking. Using a novel methodology which avoids computationally expensive sequential docking of ligands into multiple protein structures, ensemble docking with GOLD solves the challenge of model selection. A wide range of constraints can be employed to ensure, for example, that key H-bond interactions are fulfilled, or to bias docking results towards a known binding motif. Unfavourable ligand conformations can be eliminated by utilising customisable torsion angle distributions and an extensive library of ring conformations extracted from the Cambridge Structural Database.

AMBER分子动力学模拟软件（AMBER18, AMBER19) AMBER是著名的老牌开源分子动力学模拟软件，最新版本是AMBER19（但是19版本的并行模拟模块还没公布，只有AmberTools19）如果需要并行计算可以下载编译18版本 由于AMBER国外网站下载非常不稳定，经常掉线，并且每次掉线以后又需要重头下载，非常折腾人，故分享此百度云盘链接给需要的同学们。

Understanding molecular simulation分子模拟经典

分子建模软件Avogadro手册的中文翻译

分子建模软件ATOMSK手册的中文翻译

文件包含CHARMM简介，CHARMM的势函数，CHARMM的基本要素，CHARMM的应用实例等内容

分子模拟从算法到应用的C++源代码，原书是FORTRAN

原子科技官方的vasp/medeA培训资料，有进行分子模拟方面研究的同学可以参考

分子模拟——从算法到应用,一本好的学习分子动力学的入门书。特别推荐。