Siriusitzy

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.

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Table of Contents

1. Environment Setup and Software Installation
2. Detailed Modeling Workflow

Siriusitzy

#!/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