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beta-diketones

Data set for a neural network based examination of malonaldehyde, acetoacetaldehyde and acetylacetone

briz

Collection of python scripts to interface with remote computer clusters

charmm.ti

Perform thermodynamic integration in CHARMM

cno-pess

Potential energy surfaces for CNO

co2-pess

co2.asw

Repository containing the potential energy curve for the CO + O -> CO2/COO reaction on amorphous solid water.

criegee

criegee-caspt2

dbb_ca

Data set used to learn a representation of the potential energy surface for the 2,3-dibromobutadiene with calcium

dcm-charmm-test-suite

Comprehensively test functionality, stability and speed of DCM routines in CHARMM (for development use)

dmc_gpu_physnet

GPU implementation of the diffusion monte carlo algorithm for use with PhysNet interatomic potentials

dssp

dssp : software for secondary structure assignment, now extended for reading MD trajectory files

dtd

Construct a distribution-to-distribution (DTD) model for a reactive atom-diatom collision system.

eurohack15

EuroHack15: OpenACC Hackathon

eurohack16

Common repository for overview and information of the 2nd European GPU-programming Hackathon "EuroHack16"

eutectic

Experimental data and simulated script and data files for the publication https://doi.org/10.1021/jacs.2c04169

fad

Training files and ASE Calculator of the PhysNet potential model for formic acid dimer

fittingwizard

A JavaFX application that assists the user for perfoming forcefield parameters optimisation by using Quantum Chemistry and Molecular Dynamics software

fittingwizardweb

A Java-based WebApp that assists the user for perfoming forcefield parameters optimisation by using Quantum Chemistry and Molecular Dynamics software

freesolv

Experimental and calculated small molecule hydration free energies

h2coo-physnet

h2phe

Potential energy surface for H₂⁺--He

hydra

Extended training set for AC2, LS2 and LS3

irtools

Some tools for IR and 2DIR spectroscopy modelling.

kmeans_proteins_clusters

C++ implementation of the kmeans algorithm (http://en.wikipedia.org/wiki/K-means_clustering) for finding clusters of stable microstates when studying ligand migration in proteins

life_dcd

mc_lj

C program for MC simulations applied to Lennard Jones clusters only.

mdbas

MD simulation software

mdcm

ML code to fit Minimal Distributed Charge Models (MDCMs)

mp2-heh2p-pes

Potential energy surface of HeH2P using MP2 method