CurtisColwell / StrainVizLinks
Strain Visualization for Inherently Strained Organic Molecules
☆23Updated 2 years ago
Alternatives and similar repositories for StrainViz
Users that are interested in StrainViz are comparing it to the libraries listed below
Sorting:
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆36Updated 3 weeks ago
- Quick Reaction Coordinate using Python☆39Updated last year
- Plug-in for ChimeraX providing features for building and manipulating organic and organometallic molecules as well as displaying output f…☆28Updated last month
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆73Updated last week
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆54Updated 7 months ago
- sTDA-xTB Hamiltonian for ground state☆20Updated 3 years ago
- ☆34Updated 2 months ago
- scripts for analyzing molecular dynamics trajectories using VMD☆38Updated 10 years ago
- 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
- code for single-ended and double-ended molecular GSM☆58Updated last month
- Package for reading, analysis and visualization of metadynamics HILLS☆35Updated last year
- Python program for modelling and simulating polymers.☆36Updated 3 weeks ago
- Sample inputs and tutorial for GROMACS-2022/CP2K QMMM interface☆35Updated 3 years ago
- ☆60Updated 2 months ago
- Pyssian is an object oriented library for parsing Gaussian logfiles and input files which aims to facilitate the everyday scripting of co…☆19Updated last month
- OpenMM plugin to interface with PLUMED☆67Updated 4 months ago
- A simple program to solve the Eyring Equation and first/second order kinetics.☆20Updated this week
- An Integrated VMD Graphical User Interface for Molecular Packing☆22Updated 6 months ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆36Updated 11 months ago
- A wrapper to run xtb inside Gaussian.☆22Updated 4 years ago
- Scripts to convert between PDB to Tinker XYZ files, without using the existing TINKER programs for conversion.☆14Updated 3 years ago
- Enable cheminformatics and quantum chemistry☆74Updated last year
- Program for revealing non-covalent interactions☆34Updated 2 years ago
- Analyse Rotational Diffusion Tensor from MD Simulations☆19Updated 7 months ago
- Python version of the modified Seminario method code☆16Updated 4 years ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆29Updated 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
- ☆50Updated 10 months ago
- Swarm-CG: Automatic Parametrization of Bonded Terms in MARTINI-based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-…☆45Updated 10 months ago