文章目录1. Gromacs介绍2. Gromacs安装一、基础软件1. gcc下载安装2.g下载安装3.python4.Cmake二、显卡驱动和CUDA安装1.显卡驱动2. CUDA安装3．Gromacs-2024

Umbrella Sampling IntroductionThe TopologyDefining the Unit CellSolvation and IonsEnergy Minimization and EquilibrationG

请问在Gromacs中计算nvt时遇到错误如下： Fatal error: Step 0: The total potential energy is 2.91515e17, which is extremely hi