agiliopadua / compute_fep
Free energy perturbation in LAMMPS.
☆23Updated 3 years ago
Related projects ⓘ
Alternatives and complementary repositories for compute_fep
- Force field for ionic liquids☆55Updated 4 months ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆53Updated 3 months ago
- Gromacs to Lammps simulation converter☆70Updated 11 months ago
- Tool for generating MARTINI Polymer itps and structures☆15Updated 4 years ago
- ☆59Updated last week
- ☆48Updated 3 years ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆15Updated 5 months ago
- CmuMD implementation for PLUMED2☆14Updated last year
- Training code used to optimize reaxff force field (via LAMMPS)☆18Updated 7 years ago
- GROMACS input files☆15Updated last year
- A... M... L...☆47Updated 2 years ago
- Convert PDB files to LAMMPS data and force field files.☆18Updated 7 years ago
- ☆24Updated last year
- Thermal and photochemical reaction path optimization and discovery☆57Updated 6 months ago
- RMD_digging is aimed to provide pre-processing and post-processing tools for the reactive molecular dynamics (ReaxFF) simulations based o…☆35Updated 2 weeks ago
- code for single-ended and double-ended molecular GSM☆53Updated last year
- ☆26Updated 2 years ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆47Updated 6 years ago
- PoreBlazer (v4.0) source code, examples, and geometric properties of porous materials calculated for the subset of 12,000 structures from…☆46Updated 10 months ago
- ☆39Updated 4 years ago
- A GROMACS implementation of the ClayFF force field☆31Updated last year
- updated constant potential plugin for LAMMPS☆36Updated last year
- A collection of tools and databases for atomistic machine learning☆46Updated 3 years ago
- A simple program to solve the Eyring Equation and first/second order kinetics.☆20Updated last year
- A system for rapid identification and analysis of metal-organic frameworks☆47Updated 2 months ago
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆46Updated 2 months ago
- Swarm-CG: Automatic Parametrization of Bonded Terms in MARTINI-based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-…☆43Updated 3 months ago
- Running a molecular simulation with the polarizable force field in LAMMPS☆15Updated last year
- ☆15Updated last month
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆45Updated this week