jvermaas / LigninBuilderLinks
VMD Plugin and associated scripts to build lignin structures from topological specifications
☆17Updated 6 months ago
Alternatives and similar repositories for LigninBuilder
Users that are interested in LigninBuilder are comparing it to the libraries listed below
Sorting:
- Code for enumerating and evaluating numerical methods for Langevin dynamics using near-equilibrium estimates of the KL-divergence. Accomp…☆13Updated 7 years ago
- Computing Diffusion Coefficients in Macromolecular Simulations: The Diffusion Coefficient Tool for VMD☆36Updated 2 years ago
- A set of tutorials to introduce new users to mBuild☆11Updated 4 years ago
- Using supervised machine learning to build collective variables for accelerated sampling☆28Updated 7 years ago
- Analyse Rotational Diffusion Tensor from MD Simulations☆22Updated last year
- ☆61Updated 6 months ago
- helPME: an efficient library for particle mesh Ewald☆31Updated 3 years ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆46Updated last month
- GROMACS implementation of TraPPE-UA force field with HH-Alkane modifications☆13Updated 3 years ago
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆28Updated last year
- Python wrapper for packmol molecule packing program☆12Updated 10 years ago
- OpenMM plugin for simulating electrochemical systems☆21Updated last year
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆72Updated this week
- A force field for the simulation of inorganic-organic interfaces (INTERFACE-CHARMM, INTERFACE-PCFF)☆19Updated last year
- A python utility to convert between XYZ and Z-matrix geometries.☆42Updated 3 years ago
- ☆28Updated 3 years ago
- Python interface for Enhanced Monte Carlo (EMC)☆23Updated 3 months ago
- Spectral Gap Optimization of Parameters☆18Updated 5 years ago
- Automated calculation of cavity in molecular cages☆23Updated last month
- Gromacs topology template generator☆15Updated 4 years ago
- Genetic Algorithm (GA) program for optimizing the parameters of a polarizable force field based on the AMOEBA functional form☆13Updated 7 years ago
- QM/MM Study Group☆15Updated 7 years ago
- Materials for the 2021 PRACE Workshop @ SurfSARA☆30Updated 4 years ago
- A comprehensive tool for analyzing liquid solvation structure.☆54Updated last month
- Implementing OPLS-AA/M Force field in OpenMM from CHARMM formatted parameter files☆15Updated 10 years ago
- A python script to prepare GROMACS input files using INTERFACE forcefield☆27Updated 3 years ago
- a unified interface for molecular harmonic vibrational frequency calculations☆33Updated 5 months ago
- MLP training for molecular systems☆55Updated this week
- A Python code to quickly derive ab initio parameterized force fields.☆44Updated 2 years ago
- Fast PBC wrapping and unwrapping for VMD☆24Updated last year