Marcello-Sega / pytimLinks
a python package for the interfacial analysis of molecular simulations
☆87Updated last week
Alternatives and similar repositories for pytim
Users that are interested in pytim are comparing it to the libraries listed below
Sorting:
- ☆66Updated 5 months ago
- Generate coarse-grained molecular dynamics models from atomistic trajectories.☆64Updated 2 years ago
- Gromacs to Lammps simulation converter☆79Updated last year
- An open source Python framework for transition interface and path sampling calculations.☆110Updated 3 weeks ago
- Conversion tool for molecular simulations☆199Updated 11 months ago
- VMD plugin for manipulating topology information☆36Updated this week
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆145Updated 9 months ago
- Molecular structure optimizer☆118Updated 2 years ago
- MDAnalysis wrapper around Packmol☆31Updated 2 years ago
- ☆58Updated 2 months ago
- Thermal and photochemical reaction path optimization and discovery☆64Updated last year
- Software Suite for Advanced General Ensemble Simulations☆87Updated 2 years ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆61Updated 9 months ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆98Updated 11 months ago
- A comprehensive tool for analyzing liquid solvation structure.☆52Updated 10 months ago
- code for single-ended and double-ended molecular GSM☆58Updated 3 weeks ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆72Updated this week
- A unified framework for machine learning collective variables for enhanced sampling simulations☆110Updated this week
- Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.☆53Updated last year
- Physical validation of molecular simulations☆56Updated 2 months ago
- Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates☆152Updated last month
- An open tool implementing some recommended practices for analyzing alchemical free energy calculations☆128Updated last year
- OpenMM plugin to interface with PLUMED☆66Updated 3 months ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆97Updated 7 months ago
- Martini 3 small-molecule database☆61Updated 9 months ago
- a tool for creating Molecular Dynamics-ready models of polymeric systems☆22Updated 6 years ago
- Force field for ionic liquids☆64Updated last week
- Experimental and calculated small molecule hydration free energies☆116Updated 2 years ago
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆76Updated 3 months ago
- Automatic MARTINI parametrization of small organic molecules☆66Updated last week