A python script to prepare GROMACS input files using INTERFACE forcefield
☆28May 12, 2026Updated last week
Alternatives and similar repositories for interfaceff2gro
Users that are interested in interfaceff2gro 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 python package for the interfacial analysis of molecular simulations☆95May 10, 2026Updated last week
- ☆11Aug 30, 2020Updated 5 years ago
- Create coarse grain Martini input files for Gromacs from (atomistic) pdb files.☆40Nov 2, 2022Updated 3 years ago
- SMolSAT.py: Soft-Matter Molecular Simulation Analysis Toolkit☆15Dec 17, 2024Updated last year
- Code and examples to compute IR spectra from normal mode analysis☆15Jul 28, 2022Updated 3 years 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.
- Reactive MD pipeline for GROMACS using Kinetic Monte Carlo / Molecular Dynamics (KIMMDY)☆22Apr 27, 2026Updated 3 weeks ago
- Gromacs Topology Files for common Ionic Liquids☆24Jan 24, 2026Updated 3 months ago
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆38Aug 2, 2018Updated 7 years ago
- Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.☆29Jun 15, 2021Updated 4 years ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆76Aug 15, 2024Updated last year
- Gromacs topology template generator☆16Jul 15, 2021Updated 4 years ago
- This software package simulates the reduction of graphene oxide and calculates the optical response of the generated sp2 domains☆11Dec 22, 2016Updated 9 years ago
- Generates Martini models for open carbon nanotubes to use with Gromacs.☆15Nov 24, 2021Updated 4 years ago
- reactive MD python pipeline for GROMACS using Kinetic Monte Carlo / Molecular Dynamics (KIMMDY)☆14Nov 19, 2019Updated 6 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.
- Repository of the gromacstutorials webpage☆14Jan 23, 2026Updated 3 months ago
- Computing 1-D atomic densities in macromolecular simulations: The density profile tool for VMD.☆38May 8, 2023Updated 3 years ago
- ☆28Feb 25, 2022Updated 4 years ago
- A collection of scripts which I have developed to use GROMACS, for both compute clusters and post-simulation analysis.☆11Jul 15, 2014Updated 11 years ago
- ☆31Dec 4, 2022Updated 3 years ago
- A tool to draw Graphene Oxide 3D chemical structures. (Python 2.7)☆11Nov 27, 2017Updated 8 years ago
- a tool for creating Molecular Dynamics-ready models of polymeric systems☆24Feb 25, 2019Updated 7 years ago
- A repository providing jupyter notebooks and simulation inputs that accompany the mini course Hands-on tutorials: Advanced sampling metho…☆24Sep 26, 2024Updated last year
- Convert files from the ATB repository to LAMMPS format☆22Aug 26, 2025Updated 8 months ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- A force field for the simulation of inorganic-organic interfaces (INTERFACE-CHARMM, INTERFACE-PCFF)☆21Feb 14, 2024Updated 2 years ago
- clusterize molecular dynamic trajectories (amber, gromacs, charmm, namd, pdb...)☆127Apr 25, 2024Updated 2 years ago
- Tool to compute bond and angle force field parameters with the Seminario method☆14Apr 15, 2018Updated 8 years ago
- Gromacs to Lammps simulation converter☆93Dec 9, 2023Updated 2 years ago
- In this project, we give python and C++ codes for the Ring Polymer Molecular Dynamics (RMPD) to calculate the time correlation function(…☆12Dec 31, 2017Updated 8 years ago
- Python script for calculating vibrational density of states (DOS) from LAMMPS dump file☆20Aug 19, 2024Updated last year
- Analysis of contacts in molecular dynamics trajectories☆46Nov 4, 2019Updated 6 years ago
- OFFICIAL: AnteChamber PYthon Parser interfacE☆249Feb 18, 2026Updated 3 months ago
- Protocols for running MD simulations in Gromacs☆10Jun 18, 2024Updated last year
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Simulation methods for particle systems, materials, and complex fluids with fluctuating hydrodynamics approaches (stochastic immersed bou…☆15Apr 13, 2026Updated last month
- A python package for performing GROMACS simulation ensembles☆19Feb 1, 2026Updated 3 months ago
- MM and QM/MM setup for a metalloprotein using GROMACS, Chemshell and ORCA (Using the CHARMM forcefield (both in GROMACS and with Chemshe…☆25Jun 8, 2024Updated last year
- Random Acceleration Molecular Dynamics in GROMACS☆44Jul 19, 2024Updated last year
- Plotting graphs from XVGs generated by GROMACS in Python☆34Dec 16, 2025Updated 5 months ago
- Convenience functions for VMD-TCL scripting☆14Apr 3, 2026Updated last month
- Input files for GROMACS tutorials written for the Journal of Physical Chemistry B☆25Jul 21, 2024Updated last year