shirtsgroup / InterMol
Conversion tool for molecular simulations
☆194Updated 9 months ago
Alternatives and similar repositories for InterMol:
Users that are interested in InterMol are comparing it to the libraries listed below
- Tool to build force field input files for molecular simulation☆162Updated 3 weeks ago
- Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates☆136Updated 4 months ago
- Collective variables library for molecular simulation and analysis programs☆218Updated this week
- the simple alchemistry library☆207Updated 2 months ago
- Packmol - Initial configurations for molecular dynamics simulations☆251Updated 2 weeks ago
- a python package for the interfacial analysis of molecular simulations☆84Updated 3 weeks ago
- CREST - A program for the automated exploration of low-energy molecular chemical space.☆222Updated 3 weeks ago
- molSimplify code☆182Updated this week
- Gromacs to Lammps simulation converter☆73Updated last year
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆142Updated 6 months ago
- An open tool implementing some recommended practices for analyzing alchemical free energy calculations☆125Updated 9 months ago
- automated reaction profile generation☆174Updated 3 weeks ago
- Python implementation of the multistate Bennett acceptance ratio (MBAR)☆246Updated 5 months ago
- A package for atom-typing as well as applying and disseminating forcefields☆124Updated this week
- Molecular structure optimizer☆115Updated 2 years ago
- VMD plugin for manipulating topology information☆36Updated 2 months ago
- Tinker: Software Tools for Molecular Design☆138Updated last week
- Experimental and calculated small molecule hydration free energies☆114Updated 2 years ago
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆334Updated this week
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆72Updated last week
- Molecular Orbital PACkage☆140Updated last week
- An open source Python framework for transition interface and path sampling calculations.☆109Updated last month
- Force fields produced by the Open Force Field Initiative☆148Updated 2 weeks ago
- ☆61Updated 2 months ago
- A hierarchical, component based molecule builder☆185Updated this week
- Geometry optimization code that includes the TRIC coordinate system☆172Updated last month
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆108Updated this week
- LiveCoMS GROMACS Tutorials Paper☆112Updated 5 years ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆97Updated 8 months ago
- Martini 3 small-molecule database☆57Updated 6 months ago