jvermaas / LigninBuilderLinks
VMD Plugin and associated scripts to build lignin structures from topological specifications
☆14Updated 3 weeks ago
Alternatives and similar repositories for LigninBuilder
Users that are interested in LigninBuilder are comparing it to the libraries listed below
Sorting:
- A Python script for rendering cube files generated by Psi4☆17Updated 2 months ago
- Spectral Gap Optimization of Parameters☆18Updated 5 years ago
- Gromacs topology template generator☆15Updated 3 years ago
- Implementing OPLS-AA/M Force field in OpenMM from CHARMM formatted parameter files☆12Updated 9 years ago
- Materials for the 2021 PRACE Workshop @ SurfSARA☆30Updated 3 years ago
- Analyse Rotational Diffusion Tensor from MD Simulations☆18Updated 7 months ago
- A set of tutorials to introduce new users to mBuild☆11Updated 3 years ago
- Materials, issues and things for the 2018 Workshop and Hackathon☆14Updated 5 years ago
- Fast PBC wrapping and unwrapping for VMD☆23Updated 6 months ago
- Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.☆21Updated 3 years ago
- QM/MM Study Group☆14Updated 6 years ago
- Python wrapper for packmol molecule packing program☆11Updated 9 years ago
- A wrapper to run xtb inside Gaussian.☆22Updated 4 years ago
- Program for revealing non-covalent interactions☆34Updated 2 years ago
- MoSDeF-GOMC: Python software for the creation of scientific workflows for the Monte Carlo simulation engine GOMC☆16Updated 3 months ago
- MDAnalysis wrapper around Packmol☆31Updated 2 years ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 9 months ago
- Genetic Algorithm (GA) program for optimizing the parameters of a polarizable force field based on the AMOEBA functional form☆12Updated 6 years ago
- helPME: an efficient library for particle mesh Ewald☆29Updated 3 years ago
- ☆27Updated 3 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆52Updated 3 weeks ago
- Computing Diffusion Coefficients in Macromolecular Simulations: The Diffusion Coefficient Tool for VMD☆31Updated 2 years ago
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆26Updated last year
- Parallel algorithms for MDAnalysis☆31Updated 10 months ago
- Running a molecular simulation with the polarizable force field in LAMMPS☆19Updated 2 years ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 2 years ago
- An interactive structure viewer alongside its simulated diffraction pattern☆18Updated 3 months ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆31Updated 7 months ago
- A python script to prepare GROMACS input files using INTERFACE forcefield☆24Updated 3 years ago
- This package is an open-source (GPLv3) interface between QM and MM software so that QM/MM calculations can be performed with polarizable …☆15Updated 9 months ago