#

gamess

Here are 16 public repositories matching this topic...

lvpp / sigma

LVPP sigma-profile database

database model prediction nwchem thermodynamics activity sigma cosmo gamess unifac cosmo-sac cosmo-rs f-sac

Updated Aug 5, 2026
Python

RyokoKuga / GAMARSS

GAMARSS is data extraction software for GAMESS(US) and Firefly.

python chemistry computational-chemistry tkinter quantum-chemistry firefly gamess

Updated May 27, 2021
Python

Cipulot / GAMESS-Interface

Very simple but yet effective GUI to use in combination with the GAMESS, general quantum chemistry package.

chemistry computational-chemistry gamess

Updated Jul 29, 2020
C#

polyluxus / tools-for-gamess.bash

Scripts to help with the execution of GAMESS

computational-chemistry bash-script gamess

Updated Sep 9, 2019
Shell

caraortizmah / BindingInteraction

pipeline mhc protein-ligand-interactions gamess mopac

Updated May 13, 2021
Shell

MBI-Theory / superdyson

Property evaluation for general CI expansions

quantum-chemistry gamess configuration-interaction

Updated Aug 28, 2026
Fortran

qclairvoyance / n-butane-pes-scans

Repository for performing a potential energy surface (PES) scan of n-butane using various quantum chemistry packages (CP2K, GAMESS, NWChem, Orca, Psi4, PySCF). Includes input setups, automation scripts, and analysis of dihedral energy profile of n-butane molecule.

reproducible-research density-functional-theory nwchem computational-chemistry scientific-computing quantum-chemistry orca ab-initio cp2k hartree-fock conformational-analysis electronic-structure gamess psi4 pyscf potential-energy-surface n-butane

Updated Jul 9, 2025
Python

schneiderfelipe / jiujitsu

Easily submit job inputs to different clusters.

nwchem computational-chemistry gamess orca-quantum-chemistry

Updated Jul 22, 2019
Shell

toshinagata / Molby

An Interactive Molecular Modeling Software with Integrated Ruby Interpreter

ruby chemistry amber gamess molecular-modeling ortep

Updated May 16, 2026
C

RyokoKuga / Gnebit

Support software for Nudged Elastic Band (NEB) Methods of GAMESS (US).

python chemistry computational-chemistry tkinter quantum-chemistry gamess

Updated May 24, 2021
Python

DrSnowbird / docker-hpc-gamess-ubuntu

docker-hpc-gamess-ubuntu

docker ubuntu hpc hpc-applications gamess

Updated Feb 28, 2018
Shell

RyokoKuga / GmsOne

GmsOne is a GUI launcher for macOS designed to simplify job management for GAMESS.

chemistry computational-chemistry quantum-chemistry gamess

Updated Feb 8, 2026
Python

cbell / WebMO

yaml aws computational-chemistry gamess

Updated Oct 9, 2020

RyokoKuga / G-Visualizer

JSmol-based molecular visualization tool for GAMESS (US) output files.

gui jsmol gamess

Updated Feb 18, 2026
JavaScript

RyokoKuga / GfEditor

GfEditer is a web-based tool that streamlines everything from molecular design to GAMESS input file generation, all within your browser.

gui gamess kekule

Updated Mar 24, 2026
HTML

RyokoKuga / PUNCH-X

Sleek data extractor for GAMESS $VEC & $HESS groups.

gamess

Updated Feb 17, 2026
HTML

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