Easily submit job inputs to different clusters.
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Updated
Jul 22, 2019 - Shell
Easily submit job inputs to different clusters.
ORCA workflow on one workstation (not clusters).
This repo contains all the fortran codes for quantum chemistry calculations .
An Excel UDF (User defined function) for calculating the Boltzmann population of several energy levels at a given temperature. Supports energies in Hartrees, kJ/mol, kcal/mol, eV
Exploring QSAR Models for Activity-Cliff Prediction
based on a structure provided as .xyz file, attempt the generation of a .sdf block
A graphical user interface (GUI) and web application to facilitate the usage of ENS-Score.
A light-weight sTD-DFT library and runner
A collection of scripts. Mostly computational chemistry.
Analysis code for Soleil ARPES Data
Explore trend between Bader charges and oxidation states for binaries with AFLOW database and Python
A command line offline database for GPCR numbering.
A Simple code for calculating Energy, Frequencies, Thermochemistry and Optimization
Small program for spin crossover simulation in Ising model aproximation utlizing Monte Carlo method
Computes atomic (one-center) 1- and 2-electron integrals over Slater-type orbitals
Plot individual potential functions that comprise force fields. Ideal for presentations. Includes energy terms for bonds (harmonic), angles (harmonic), proper torsion (periodic cosine), improper torsion (harmonic), van der Waals (Lennard-Jones), electrostatics (Coulomb), and the Morse potential.
A SEAMM plug-in which provides loops in flowcharts.
UniProt Demo highlights some of the features of the UniProt API and dsome useful analyses with the available data.
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