GOMC-WSU / GOMCLinks
GOMC - GPU Optimized Monte Carlo is a parallel molecular simulation code designed for high-performance simulation of large systems
☆82Updated this week
Alternatives and similar repositories for GOMC
Users that are interested in GOMC are comparing it to the libraries listed below
Sorting:
- Cassandra is a Monte Carlo package to conduct atomistic simulations.☆46Updated last year
- Atomistic Manipulation Toolkit☆36Updated 2 months ago
- Software Suite for Advanced General Ensemble Simulations☆87Updated 2 years ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 10 months ago
- A scalable and versatile library to generate representations for atomic-scale learning☆81Updated last year
- Tight Binding Machine Learning Toolkit☆38Updated last week
- MDAnalysis wrapper around Packmol☆33Updated 2 years ago
- Molecular dynamics and Monte Carlo simulation package for polymeric and molecular liquids☆34Updated 2 years ago
- The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-in…☆41Updated 2 years ago
- helPME: an efficient library for particle mesh Ewald☆29Updated 3 years ago
- Many-body dispersion library☆55Updated 8 months ago
- MBX is an energy and force calculator for data-driven many-body simulations.☆39Updated 9 months ago
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆73Updated last month
- ☆60Updated 2 months ago
- A python utility to convert between XYZ and Z-matrix geometries.☆41Updated 2 years ago
- GW-BSE for excited state Quantum Chemistry in a Gaussian Orbital basis, electronic spectroscopy with QM/MM, charge and energy dynamics in…☆29Updated 3 years ago
- Computational Chemistry Input Generator☆46Updated 7 months ago
- a python package for the interfacial analysis of molecular simulations☆87Updated last week
- An interactive structure viewer alongside its simulated diffraction pattern☆18Updated 3 months ago
- AutoTST: A framework to perform automated transition state theory calculations☆39Updated 10 months ago
- Tinker-HP: High-Performance Massively Parallel Evolution of Tinker on CPUs & GPUs☆92Updated 8 months ago
- VMD plugin for manipulating topology information☆36Updated 3 weeks ago
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆31Updated 2 years ago
- JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields☆65Updated 9 months ago
- ARC - Automatic Rate Calculator☆46Updated this week
- Efficient And Fully Differentiable Extended Tight-Binding☆95Updated 2 weeks ago
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆42Updated 4 months ago
- code for single-ended and double-ended molecular GSM☆58Updated last month
- ☆40Updated last week
- Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.☆53Updated last year