Yu-Hang Tang Siriusitzy

基于图论的离子团簇分析技术规范

定义基于图论的离子团簇分析方法与实现细节，涵盖距离判据、最近邻规则、团簇识别、结构判定、边界条件、验证规则与输出数据结构。以下通过LiTFSI分子（包含O和N原子）与Li+的案例进行分析。

1. 距离判据详细定义

1.1 距离判据的物理基础

Electrolyte System Modeling and Classical MD Workflow

This tutorial provides a step-by-step guide for modeling electrolyte solutions and running classical molecular dynamics (MD) simulations. It is aimed at beginners and covers environment setup, required software installation, molecular modeling, simulation script preparation, job submission, and data analysis. Please follow each step closely and refer to documentation or community resources when needed.

	#!/bin/bash
	set -e

	EVN_NAME=deepmd_dpa3

	module purge

	# download deepmd-kit v3.1.0a0
	if [ ! -d ./deepmd-kit ]; then
	git clone https://github.com/deepmodeling/deepmd-kit.git -b v3.1.0a0

Yu-Hang Tang Siriusitzy

基于图论的离子团簇分析技术规范

1. 距离判据详细定义

1.1 距离判据的物理基础

Electrolyte System Modeling and Classical MD Workflow

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