agiliopadua / compute_fepLinks
Free energy perturbation in LAMMPS.
☆23Updated 4 years ago
Alternatives and similar repositories for compute_fep
Users that are interested in compute_fep are comparing it to the libraries listed below
Sorting:
- Force field for ionic liquids☆65Updated last month
- Tool for generating MARTINI Polymer itps and structures☆16Updated 4 years ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆62Updated 11 months ago
- Gromacs to Lammps simulation converter☆80Updated last year
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆54Updated 2 months ago
- ☆30Updated 2 years ago
- code for single-ended and double-ended molecular GSM☆58Updated last month
- ☆56Updated 4 years ago
- A collection of tools and databases for atomistic machine learning☆48Updated 4 years ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆52Updated 2 years ago
- ☆71Updated 6 months ago
- PoreBlazer (v4.0) source code, examples, and geometric properties of porous materials calculated for the subset of 12,000 structures from…☆53Updated last year
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆43Updated 4 months ago
- A... M... L...☆50Updated 3 years ago
- Swarm-CG: Automatic Parametrization of Bonded Terms in MARTINI-based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-…☆45Updated 10 months ago
- ☆44Updated 5 years ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆19Updated last year
- ☆46Updated 3 years ago
- A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.☆40Updated last week
- Convert PDB files to LAMMPS data and force field files.☆18Updated 7 years ago
- A GROMACS implementation of the ClayFF force field☆36Updated 2 years ago
- A package of tools for automating the file preparation for the LAMMPS fix bond/react.☆20Updated 2 years ago
- ☆41Updated this week
- Computing 1-D atomic densities in macromolecular simulations: The density profile tool for VMD.☆37Updated 2 years ago
- ☆35Updated 2 months ago
- A GUI program for plotting Minimal energy path on potential energy surface.☆38Updated 4 years ago
- CmuMD implementation for PLUMED2☆19Updated last year
- Thermal and photochemical reaction path optimization and discovery☆65Updated last year
- Benchmark Suite for Machine Learning Interatomic Potentials for Materials☆107Updated 3 years ago
- MDAnalysis wrapper around Packmol☆33Updated 2 years ago