Design nanochannel molecular-dynamics systems on Windows, generate production-ready LAMMPS scripts, and run them anywhere — no terminal, no Linux, no scripting.
中文版：README.zh-CN.md · 纳米流体 / 电化学界面 / 石墨烯通道 / 流致电势 分子动力学建模工具
NanoMD Designer is an open-source, bilingual (中文 / EN) desktop GUI for building and setting up molecular dynamics (MD) simulations of nanofluidics and electrochemical interfaces with LAMMPS. It is made for materials / chemistry / physics researchers on Windows who want to focus on science instead of hand-writing LAMMPS input scripts.
Keywords: molecular dynamics · LAMMPS · nanofluidics · graphene · graphene oxide · nanochannel · streaming potential · streaming current · electrokinetics · electrochemical interface · electrical double layer · water desalination · ion transport · hydrovoltaic · MD modeling · scientific computing · Python GUI · open source
| Field | What NanoMD Designer helps with |
|---|---|
| Nanofluidics | Building water-filled graphene / GO slit channels; studying flow, slip length, and streaming current / potential under pressure-driven flow |
| Electrokinetics & electrochemical interfaces | Electrical double layers, ion transport, and surface-charge effects at charged carbon interfaces |
| Water desalination & membrane science | Graphene / GO nanochannel models for water permeation and ion-rejection studies |
| Energy harvesting (hydrovoltaic) | Flow-induced streaming potential in carbon nanochannels for hydrovoltaic power generation |
| 2D materials research | Functionalized graphene oxide (GO) with -OH / -COOH / -NH₂ groups and tunable oxidation degree |
| Research & teaching | From zero to a working LAMMPS setup in minutes — ideal for students and researchers new to MD |
- 3D channel builder — slit graphene / GO nanochannels with tunable oxidation degree and functional groups (-OH / -COOH / -NH₂)
- Water & ions — TIP3P (default) and SPC/E water; NaCl / KCl / CaCl₂ with concentration control
- One-click LAMMPS generation —
system.data+in.streaming.lammpswith the gravity / streaming NEMD template built in (y/z-only thermostat,fix addforce, SHAKE, PPPM, rigid membranes) - Physics checks — charge neutrality, channel-height, and ion-statistics warnings
- WSL-ready scripts — generated inputs run as-is on WSL or any Linux cluster, GPU flags included (
lmp -sf gpu -pk gpu 1) - Bilingual UI (中文 / English) with dark & light themes
- Fully offline & open source — MIT license, no cloud, no registration
- One-click analysis: velocity profile → slip length λ, ion flux → streaming current I
- Batch scan matrix (systematic parameter sweeps)
- Environment wizard (one-click WSL / LAMMPS setup)
- OVITO trajectory preview integration
- Windows one-click installer
NanoMD Designer (Windows GUI, PySide6 + pyvista)
│ 3D channel builder → force fields → physics checks
▼
generate system.data + in.streaming.lammps
│
▼
run anywhere:
WSL / Linux cluster: lmp -sf gpu -pk gpu 1 -in in.streaming.lammps
- Windows 10/11 with Python 3.10+
- A LAMMPS binary (e.g. inside WSL or on a cluster) for running the generated scripts
- Optional: NVIDIA GPU + CUDA for GPU-accelerated runs
git clone https://github.com/HUC-he/nanomd-designer.git
cd nanomd-designer
python -m venv .venv
.venv\Scripts\pip install -e ".[gui]"Launch:
.venv\Scripts\pythonw -m nanomd.gui.mainor double-click scripts/launch_gui.bat.
- Launch the GUI (double-click
scripts/launch_gui.bator use the desktop shortcut). - Adjust box size, wall positions, water model, salt and concentration.
- Set oxidation degree and functional groups to build GO channels.
- Click Build & preview to see the 3D system.
- Click Generate LAMMPS scripts to export
system.data+in.streaming.lammps. - Run in WSL:
lmp -sf gpu -pk gpu 1 -in in.streaming.lammps
examples/graphene-slit-nacl/— pristine graphene slit, TIP3P water, 0.6 M NaCl (8550 atoms)examples/go-oh-10-slit/— GO-10% hydroxylated channel (9410 atoms)