mammasmias / IterativeRotationsAssignments
☆10Updated last month
Alternatives and similar repositories for IterativeRotationsAssignments:
Users that are interested in IterativeRotationsAssignments are comparing it to the libraries listed below
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆21Updated 5 months ago
- Data and scripts for comprehensive benchmark of conformer relative energies☆23Updated 4 years ago
- A python class for building a ZMatrix from a RDKit molecule. We can also do coordinate transformations between ZMatrix and Cartesian spac…☆13Updated last year
- ☆27Updated 2 years ago
- OpenMM plugin to interface with XTB☆13Updated 2 months ago
- GROMACS implementation of TraPPE-UA force field with HH-Alkane modifications☆12Updated 2 years ago
- Convenience functions for VMD-TCL scripting☆14Updated last month
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆28Updated 2 years ago
- Implementing OPLS-AA/M Force field in OpenMM from CHARMM formatted parameter files☆11Updated 9 years ago
- Interface for Non-Adiabatic Quantum mechanics/molecular mechanics in Solvent☆10Updated 4 months ago
- Gromacs Implementation of OPLS-AAM Force field☆13Updated 6 years ago
- A fully featured ASE calculator for xTB☆15Updated 2 months ago
- In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes☆31Updated 4 years ago
- RESP with inter- and intra-molecular constraints in Psi4.☆29Updated last year
- Python package to construct free energy profiles from biased molecular simulation data using both log-likelihood maximization and self-co…☆14Updated 6 months ago
- Python version of the modified Seminario method code☆16Updated 4 years ago
- ☆12Updated 4 months ago
- Standalone charge assignment from Espaloma framework.☆38Updated 6 months ago
- Non-covalent index plots in molecular systems.☆20Updated 7 years ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆30Updated 2 months ago
- Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"☆19Updated 2 years ago
- Differentiably evaluate energies using SMIRNOFF force fields☆16Updated last month
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆26Updated 9 months ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆30Updated 2 years ago
- Introductory tutorial on TPS, committor analysis, and (MS)TIS with OpenPathSampling☆14Updated last year
- Enhanced sampling methods for molecular dynamics simulations☆36Updated 2 years ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆29Updated this week
- Development of High-Throughput Polymer Network Atomistic Simulation☆15Updated 2 months ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆25Updated last year
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆42Updated 2 years ago