wesbarnett / trappeua
GROMACS implementation of TraPPE-UA force field with HH-Alkane modifications
☆12Updated 2 years ago
Alternatives and similar repositories for trappeua:
Users that are interested in trappeua are comparing it to the libraries listed below
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆50Updated 3 weeks ago
- A wrapper to run xtb inside Gaussian.☆20Updated 4 years ago
- Efficient And Fully Differentiable Extended Tight-Binding☆82Updated this week
- AutoTST: A framework to perform automated transition state theory calculations☆37Updated 6 months ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆25Updated last year
- ☆57Updated 3 months ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆31Updated 2 years ago
- Gromacs Topology Files for common Ionic Liquids☆18Updated 3 months ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆66Updated this week
- Program for revealing non-covalent interactions☆33Updated 2 years ago
- Quick Reaction Coordinate using Python☆38Updated 7 months ago
- helPME: an efficient library for particle mesh Ewald☆28Updated 2 years ago
- A comprehensive tool for analyzing liquid solvation structure.☆46Updated 7 months ago
- MLP training for molecular systems☆42Updated this week
- tmQM dataset files☆47Updated 6 months ago
- A Python script for rendering cube files generated by Psi4☆17Updated last month
- sTDA-xTB Hamiltonian for ground state☆18Updated 2 years ago
- ☆27Updated 2 years ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆30Updated 3 months ago
- Dihedral scanner with wavefront propagation☆32Updated 10 months ago
- Enhanced sampling methods for molecular dynamics simulations☆36Updated 2 years ago
- Physical validation of molecular simulations☆56Updated last month
- Simple thin client to interface python scripts with SambVca catalytic pocket fortran calculator.☆21Updated 9 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆30Updated 6 months ago
- MDAnalysis wrapper around Packmol☆29Updated last year
- A build recipe for Multiwfn on MacOS☆25Updated this week
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆50Updated 2 years ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆46Updated last year
- The future of Packmol☆29Updated 3 months ago
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆37Updated last week