Code and examples to compute IR spectra from normal mode analysis
☆15Jul 28, 2022Updated 3 years ago
Alternatives and similar repositories for IR-Spectra
Users that are interested in IR-Spectra are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- An Avogadro plugin with a gui to create packmol input files and run packmol from within Avogadro.☆12Mar 3, 2010Updated 16 years ago
- ☆49Jun 15, 2020Updated 5 years ago
- ☆31Dec 4, 2022Updated 3 years ago
- ☆13Sep 14, 2025Updated 7 months ago
- Predicting molecular structure from Infrared (IR) Spectra☆29Jun 6, 2024Updated last year
- Deploy open-source AI quickly and easily - Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- a tool for creating Molecular Dynamics-ready models of polymeric systems☆23Feb 25, 2019Updated 7 years ago
- SMolSAT.py: Soft-Matter Molecular Simulation Analysis Toolkit☆15Dec 17, 2024Updated last year
- Gromacs Topology Files for common Ionic Liquids☆24Jan 24, 2026Updated 2 months ago
- This program computes the sum-frequency generation (SFG) spectrum for a give MD trajectory of interfacial water molecules. The program ca…☆12Jul 24, 2023Updated 2 years ago
- ☆28Feb 25, 2022Updated 4 years ago
- reactive MD python pipeline for GROMACS using Kinetic Monte Carlo / Molecular Dynamics (KIMMDY)☆14Nov 19, 2019Updated 6 years ago
- Command line tool providing BOSS generated OPLS-AA/CM1A(-LBCC) parameters for organic molecules and ligands.☆11Oct 5, 2017Updated 8 years ago
- A python script to prepare GROMACS input files using INTERFACE forcefield☆27Mar 22, 2022Updated 4 years ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆53Jun 28, 2018Updated 7 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 5 months ago
- 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
- Python Virtual Atomic Force Microscope☆13May 27, 2021Updated 4 years ago
- Build atomistic structures of carbon nanotubes with the possibility to add functional groups (OH, COOH, COO-) and assigns generalized Amb…☆24Jan 27, 2020Updated 6 years ago
- Python-based tool to calculate instantaneous interfaces and concentration/orientation profiles from molecular simulation trajectories in …☆12Nov 5, 2019Updated 6 years ago
- Matlab codes to calculate solid-liquid contact angle from Molecular Dynamics simulations☆15Mar 16, 2020Updated 6 years ago
- automate the setup of atomistic clay models for classical molecular dynamics simulations with GROMACS☆18Oct 14, 2025Updated 6 months ago
- ☆13Dec 17, 2025Updated 3 months ago
- Correlation: A high-performance, Material Design GUI tool for the structural and dynamic analysis of liquids, amorphous solids, and cryst…☆21Apr 8, 2026Updated last week
- Serverless GPU API endpoints on Runpod - Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Materials for the 2021 PRACE Workshop @ SurfSARA☆30Nov 11, 2021Updated 4 years ago
- Stochastic first-passage time (FPT) simulations using importance sampling.☆10Oct 2, 2024Updated last year
- ☆12Jan 13, 2025Updated last year
- Supplementary scripts for Z1+ users☆18Dec 12, 2025Updated 4 months ago
- A Python/Fortran order parameter analysis library☆14Dec 22, 2020Updated 5 years ago
- Generate LAMMPS datafile of confined tribological systems for NEMD simulations. Structure: slab-OFM-alkane-OFM-slab☆12Feb 27, 2026Updated last month
- ☆17Aug 29, 2017Updated 8 years ago
- This repository contains 'sample' LAMMPS input scripts for molecular dynamics thermal conductivity simulation and phonon mode analysis, v…☆14Apr 7, 2023Updated 3 years ago
- Encoding chemistry to interpret crystallographic data☆28Feb 4, 2026Updated 2 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.
- ☆16Feb 12, 2026Updated 2 months ago
- The SeaFreeze package allows to compute the thermodynamic and elastic properties of water and ice polymorphs (Ih, III, V and VI) in the 0…☆30Sep 15, 2025Updated 6 months ago
- Onsager coefficients for interstitial and vacancy-mediated diffusion☆14Jan 31, 2025Updated last year
- Some of useful tcl scripts to analyse data from VMD☆15Aug 2, 2022Updated 3 years ago
- Builder for molecular systems☆17Feb 3, 2026Updated 2 months ago
- Gromacs topology template generator☆15Jul 15, 2021Updated 4 years ago
- pywindow is a Python package for structural analysis of discrete molecules with voids and windows, individually, in molecular systems and…☆13Sep 29, 2025Updated 6 months ago