mcsorkun / Conformer-SearchLinks
A simple workflow for minimum energy conformer search based on force field optimization methods (UFF and MMFF94) available from RDKit.
☆12Updated 5 years ago
Alternatives and similar repositories for Conformer-Search
Users that are interested in Conformer-Search are comparing it to the libraries listed below
Sorting:
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆33Updated 6 years ago
- Polarisable force field for ionic liquids☆16Updated 7 months ago
- Running a molecular simulation with the polarizable force field in LAMMPS☆19Updated 2 years ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆36Updated 3 weeks ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆17Updated 3 years ago
- Program for revealing non-covalent interactions☆34Updated 2 years ago
- A wrapper to run xtb inside Gaussian.☆22Updated 4 years ago
- Automated Transition States Builder☆11Updated 2 years ago
- An Integrated VMD Graphical User Interface for Molecular Packing☆22Updated 6 months ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 2 years ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆29Updated last year
- Examples of applications of pymbar to various problems in simulation and experiment☆21Updated 10 years ago
- APDFT calculates quantumchemical results for many molecules at once.☆14Updated last year
- Gromacs Implementation of OPLS-AAM Force field☆14Updated 6 years ago
- ☆17Updated 8 months ago
- Molecular simulation toolkit☆16Updated last month
- AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions…☆16Updated 4 years ago
- Development of High-Throughput Polymer Network Atomistic Simulation☆22Updated 7 months ago
- Restraintmaker is a tool intended to build Position or Distance restraints for Molecular Dynamics simulations (or any other simulation te…☆19Updated 2 years ago
- ☆10Updated 5 years ago
- Scripts and instructions for deploying ORCA quantum chemistry program on Linux.☆17Updated 9 months ago
- sTDA-xTB Hamiltonian for ground state☆20Updated 3 years ago
- Command line tool providing BOSS generated OPLS-AA/CM1A(-LBCC) parameters for organic molecules and ligands.☆11Updated 7 years ago
- ☆27Updated 3 years ago
- QM-based enzyme model generation and validation.☆13Updated 9 months ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆32Updated last week
- ☆24Updated 8 months ago
- Various scripts for quantum chemistry (mainly ORCA)☆14Updated 4 months ago
- Python library for adaptive QM/MM methods☆28Updated 5 years ago
- A simple program to solve the Eyring Equation and first/second order kinetics.☆20Updated this week