An elementary MD simulation program written in python
☆24Sep 29, 2021Updated 4 years ago
Alternatives and similar repositories for MD_LJP
Users that are interested in MD_LJP are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A fast, clean, and composable toolkit for molecular modeling☆39Apr 11, 2026Updated last week
- Optimization tool for calibrating coarse-grained force fields of lipids, relying on the simultaneous usage of reference AA trajectories (…☆10Jun 6, 2023Updated 2 years ago
- Restraintmaker is a tool intended to build Position or Distance restraints for Molecular Dynamics simulations (or any other simulation te…☆19Oct 27, 2022Updated 3 years ago
- For the purpose of post progressing of MD carried by gromacs☆23Jul 2, 2025Updated 9 months ago
- Molecular simulation toolkit☆20Sep 17, 2025Updated 7 months ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Input files and results of paper: Phase equilibrium of liquid water and hexagonal from ice enhanced sampling molecular dynamics simulatio…☆10Apr 9, 2021Updated 5 years ago
- A ready-to-use energy diagram drawing program☆13Nov 23, 2023Updated 2 years ago
- Sparse Linear Regression Models☆19Updated this week
- A simple Lennard-Jones molecular dynamics software☆30Jul 10, 2024Updated last year
- Polymer property prediction with GNNs and deep set learning.☆31May 31, 2023Updated 2 years ago
- Python code for learning Molecular Dynamics simulations☆53Dec 4, 2020Updated 5 years ago
- CATBench, the Intel Cache Allocation Technology benchmarking suite described in our tech report, "Simple Cache Partitioning for Networked…☆12Oct 6, 2017Updated 8 years ago
- 工程优化方法中的“最速下降法”和“DFP拟牛顿法”的 C 语言实现☆11Jul 21, 2014Updated 11 years ago
- OpenMM plugin for simulating electrochemical systems☆22Sep 23, 2024Updated last year
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Corrections to the text of the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edition, Oxford Un…☆32Mar 21, 2023Updated 3 years ago
- Fast estimation of ion-pairing for screening electrolytes☆11Aug 23, 2022Updated 3 years ago
- Data and script of Umbrella Sampling for molecular transmembrane☆14Jun 21, 2024Updated last year
- This repo contains the solutions for the book Python Programming And Numerical Methods: A Guide For Engineers And Scientists☆11Jul 31, 2021Updated 4 years ago
- Implementation of MOFF force field. Please cite us at Latham, A; Zhang, B J. Chem. Theory Comput. 2021, 17, 3134. (https://pubs.acs.org/d…☆10Jun 16, 2022Updated 3 years ago
- An introduction to DFT.☆14May 17, 2024Updated last year
- Graph neural network potential with charge transfer☆37Apr 6, 2022Updated 4 years ago
- Given an image of a molecule create a smiles or mol represenatation.☆26May 28, 2021Updated 4 years ago
- Automated calculation of cavity in molecular cages☆25Dec 7, 2025Updated 4 months ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- 根据高熵合金成分计算其混合熵、混合焓、原子半径差及价电子浓度的小工具☆18Mar 11, 2022Updated 4 years ago
- A free energy command line tool using alchemlyb☆17Dec 11, 2022Updated 3 years ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆33Apr 10, 2026Updated last week
- ☆13Jun 9, 2021Updated 4 years ago
- ☆61Jul 10, 2025Updated 9 months ago
- Multiscale Simulation Tool for Backmapping☆22Mar 13, 2026Updated last month
- Advanced toolkit for binding free energy calculations☆35Sep 2, 2025Updated 7 months ago
- ☆25Jan 16, 2024Updated 2 years ago
- Source code for "A universal framework for accurate and efficient geometric deep learning of molecular systems" (Nature Scientific Report…☆71Nov 12, 2025Updated 5 months ago
- Wordpress hosting with auto-scaling - Free Trial • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- ☆31Mar 11, 2026Updated last month
- Blood–Brain Barrier Penetration Prediction Enhanced by Uncertainty Estimation☆12Feb 24, 2022Updated 4 years ago
- Predict the electronic structure and atomic properties (potential energy, forces, and stress tensor) of polymers containing N and/or O.☆24Sep 3, 2024Updated last year
- Using neural networks for enhanced sampling in computational biophysics☆16Aug 17, 2017Updated 8 years ago
- ☆50Jul 16, 2025Updated 9 months ago
- A model named ATMOL for predicting molecular property☆10May 2, 2022Updated 3 years ago
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆37Feb 29, 2024Updated 2 years ago