liyuanhe211 / Chemical_Kinetics_CalculatorLinks
A simple program to solve the Eyring Equation and first/second order kinetics.
☆20Updated 2 years ago
Alternatives and similar repositories for Chemical_Kinetics_Calculator
Users that are interested in Chemical_Kinetics_Calculator 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
- ☆43Updated 2 years ago
- ☆66Updated 5 months ago
- Automated calculation of cavity in molecular cages☆20Updated 2 months ago
- sTDA-xTB Hamiltonian for ground state☆20Updated 3 years ago
- Rethinking Metadynamics: From Bias Potentials to Probability Distributions☆11Updated last year
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆54Updated 6 months ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆34Updated 2 weeks ago
- Repository of the data for PLUMED Masterclass 22.3☆13Updated 10 months ago
- Command files needed to install LigParGen locally☆15Updated 7 years ago
- Main code repository for the PLUMED-GUI plugin for VMD☆17Updated last month
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 2 years ago
- This is the repository corresponding to the TS-tools project.☆23Updated last month
- ☆41Updated 3 months ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆18Updated 11 months ago
- A python script to prepare GROMACS input files using INTERFACE forcefield☆23Updated 3 years ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆61Updated 9 months ago
- ☆24Updated 7 months ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆29Updated 2 years ago
- Python version of the modified Seminario method code☆16Updated 4 years ago
- Materials for the 2021 PRACE Workshop @ SurfSARA☆30Updated 3 years ago
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆45Updated 4 years ago
- A wrapper to run xtb inside Gaussian.☆22Updated 4 years ago
- ☆27Updated last year
- MLP training for molecular systems☆47Updated this week
- A TCL code for the calculation of mass/number density of a system.☆17Updated 11 months ago
- Repository for 9th I-CoMSE virtual workshop for machine learning for molecules☆11Updated 3 weeks ago
- ☆9Updated 5 years ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆35Updated 10 months ago
- An Integrated VMD Graphical User Interface for Molecular Packing☆22Updated 5 months ago