aa840 / ModSeminario_Py
Python version of the modified Seminario method code
☆16Updated 4 years ago
Alternatives and similar repositories for ModSeminario_Py:
Users that are interested in ModSeminario_Py are comparing it to the libraries listed below
- A comprehensive tool for analyzing liquid solvation structure.☆46Updated 6 months ago
- ☆61Updated last month
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆32Updated 6 years ago
- A simple program to solve the Eyring Equation and first/second order kinetics.☆20Updated last year
- a tool for creating Molecular Dynamics-ready models of polymeric systems☆22Updated 5 years ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆30Updated 2 years ago
- MLP training for molecular systems☆41Updated last month
- Implementing OPLS-AA/M Force field in OpenMM from CHARMM formatted parameter files☆11Updated 9 years ago
- A wrapper to run xtb inside Gaussian.☆20Updated 4 years ago
- Materials for the 2021 PRACE Workshop @ SurfSARA☆31Updated 3 years ago
- Efficient And Fully Differentiable Extended Tight-Binding☆80Updated last week
- Pyssian is an object oriented library for parsing Gaussian logfiles and input files which aims to facilitate the everyday scripting of co…☆19Updated last year
- Dihedral scanner with wavefront propagation☆32Updated 9 months ago
- RESP with inter- and intra-molecular constraints in Psi4.☆30Updated last year
- A python script to prepare GROMACS input files using INTERFACE forcefield☆23Updated 2 years ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆45Updated 11 months ago
- sTDA-xTB Hamiltonian for ground state☆17Updated 2 years ago
- A python implementation of the string method with swarms of trajectories using GROMACS☆18Updated 2 years ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆16Updated 7 months ago
- Gromacs topology template generator☆15Updated 3 years ago
- Thermal and photochemical reaction path optimization and discovery☆58Updated 8 months ago
- Density based object completion over PBC.☆27Updated last month
- Repository for material from the 2020 MC/MD Summer Workshop☆11Updated 6 months ago
- Physical validation of molecular simulations☆56Updated 3 weeks ago
- Python library for adaptive QM/MM methods☆26Updated 4 years ago
- Gromacs Topology Files for common Ionic Liquids☆18Updated 2 months ago
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆45Updated last week
- 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
- Q6 Repository -- EVB, FEP and LIE simulator.☆31Updated last year
- MDAnalysis wrapper around Packmol☆29Updated last year