paduagroup / tutorial-lmpLinks
Running a molecular simulation with the polarizable force field in LAMMPS
☆19Updated 2 years ago
Alternatives and similar repositories for tutorial-lmp
Users that are interested in tutorial-lmp are comparing it to the libraries listed below
Sorting:
- GROMACS input files☆19Updated 2 years ago
- ☆30Updated 2 years ago
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆35Updated 7 years ago
- A python script to prepare GROMACS input files using INTERFACE forcefield☆24Updated 3 years ago
- Polarisable force field for ionic liquids☆16Updated 8 months ago
- Code and examples to compute IR spectra from normal mode analysis☆13Updated 3 years ago
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆54Updated 3 months ago
- ☆45Updated 5 years ago
- ☆14Updated 3 years ago
- CmuMD implementation for PLUMED2☆19Updated 2 years ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆41Updated 3 months ago
- ☆26Updated 2 weeks ago
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆31Updated 2 years ago
- Convert PDB files to LAMMPS data and force field files.☆18Updated 7 years ago
- Data files which may be used to test examples accompanying the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. T…☆15Updated 7 years ago
- A package of tools for automating the file preparation for the LAMMPS fix bond/react.☆20Updated 2 years ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆65Updated 11 months ago
- Program for revealing non-covalent interactions☆34Updated 2 years ago
- Perform polymerization and crosslinking in MARTINI coarse-grained forcefield using GROMACS MD package☆21Updated 5 months ago
- ☆14Updated 2 years ago
- Molecular simulation toolkit☆16Updated 2 months ago
- ☆28Updated 3 years ago
- Personal functions for making Pyplot Python figures☆18Updated 10 months ago
- Implementing OPLS-AA/M Force field in OpenMM from CHARMM formatted parameter files☆14Updated 9 years ago
- A comprehensive tool for analyzing liquid solvation structure.☆53Updated last week
- MLP training for molecular systems☆49Updated this week
- Force field for ionic liquids☆65Updated 2 months ago
- ☆11Updated last year
- python scripts useful to users of computational chemistry software☆43Updated 3 years ago
- SMolSAT.py: Soft-Matter Molecular Simulation Analysis Toolkit☆14Updated 7 months ago