owenvickery / cg2atLinks
Conversion of coarsegrain to atomistic (complete rewrite of the original CG2AT)
☆33Updated last year
Alternatives and similar repositories for cg2at
Users that are interested in cg2at are comparing it to the libraries listed below
Sorting:
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆74Updated 2 years ago
- MDANCE: O(N) clustering for molecular dynamics. Process 1.5M frames in 40min. 8 specialized algorithms.☆98Updated last week
- ☆65Updated 6 months ago
- OpenMM plugin to interface with PLUMED☆74Updated 3 weeks ago
- ☆43Updated last year
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆49Updated 4 years ago
- Density based object completion over PBC.☆30Updated last year
- ☆62Updated last month
- COBY (Coarse Grained System Builder) can be used to create coarse-grained systems in Martini 3☆43Updated 2 months ago
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆91Updated 6 months ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆81Updated last week
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆67Updated 2 years ago
- Tutorial to run AMBER umbrella COM restraint code and derive free energy of transfer profile for methanol through DMPC membrane☆40Updated 2 years ago
- Force Fields☆67Updated last year
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆72Updated last week
- Random Acceleration Molecular Dynamics in GROMACS☆43Updated last year
- 📐 Symmetry-corrected RMSD in Python☆110Updated last month
- A python toolkit for analysing membrane protein-lipid interactions.☆69Updated 3 months ago
- A python implementation of the string method with swarms of trajectories using GROMACS☆18Updated 3 years ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆34Updated 7 months ago
- Set up relative free energy calculations using a common scaffold☆24Updated 5 months ago
- Enhanced sampling methods for molecular dynamics simulations☆42Updated 3 years ago
- ☆31Updated last week
- Python code for generating Boresch restraints from MD simulations☆22Updated 3 months ago
- RESP with inter- and intra-molecular constraints in Psi4.☆32Updated 2 years ago
- Martini 3 small molecule database☆69Updated 4 months ago
- Automatic Mutual Information Noise Omission☆15Updated last year
- A Python toolkit for the analyis of lipid membrane simulations☆32Updated 3 months ago
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆27Updated 5 years ago
- A repository containing the build steps for the ccpbiosim workshop on QM/MM☆68Updated last week