MMgroup@unibas
Repository for free and open-source code developed by people from Markus Meuwly's group at university of Basel, Switzerland
Pinned Repositories
Asparagus
Program Package for Sampling, Training and Applying ML-based Potential models
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
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
mc_LJ
C program for MC simulations applied to Lennard Jones clusters only.
PhysNet
Code for training PhysNet models
read_dcd
c++ class + main file example for reading a charmm dcd
RKHS
Fortran90 implementation of the RKHS method
vpt2_tutorial
Tutorial describing the use of external potential energy surfaces (PhysNet) in Gaussian for the calculation of VPT2 Frequencies
MMgroup@unibas's Repositories
MMunibas/read_dcd
c++ class + main file example for reading a charmm dcd
MMunibas/RKHS
Fortran90 implementation of the RKHS method
MMunibas/DTD
Construct a distribution-to-distribution (DTD) model for a reactive atom-diatom collision system.
MMunibas/FittingWizard
A JavaFX application that assists the user for perfoming forcefield parameters optimisation by using Quantum Chemistry and Molecular Dynamics software
MMunibas/dssp
dssp : software for secondary structure assignment, now extended for reading MD trajectory files
MMunibas/NNcross
MMunibas/FreeSolv
Experimental and calculated small molecule hydration free energies
MMunibas/mc_LJ
C program for MC simulations applied to Lennard Jones clusters only.
MMunibas/NO2-PESs
Potential energy surfaces for NO2
MMunibas/RKHS_CH2O
MMunibas/N3p_PESs
Potential energy surfaces for the ground states of N3+
MMunibas/beta-diketones
Data set for a neural network based examination of malonaldehyde, acetoacetaldehyde and acetylacetone
MMunibas/briz
Collection of python scripts to interface with remote computer clusters
MMunibas/charmm.ti
Perform thermodynamic integration in CHARMM
MMunibas/CNO-PESs
Potential energy surfaces for CNO
MMunibas/EuroHack15
EuroHack15: OpenACC Hackathon
MMunibas/EuroHack16
Common repository for overview and information of the 2nd European GPU-programming Hackathon "EuroHack16"
MMunibas/H2pHe
Potential energy surface for H<sub>2</sub><sup>+</sup>--He
MMunibas/irtools
Some tools for IR and 2DIR spectroscopy modelling.
MMunibas/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
MMunibas/life_dcd
MMunibas/MDBas
MD simulation software
MMunibas/N2O-triplets
MMunibas/NCCR-Reviews
NCCR review articles
MMunibas/rmsd
C program for calculating rmsd from a charmm DCD file.
MMunibas/SummerSchool2013
Materials for USI/CSCS Summer School 2013
MMunibas/SummerSchool2014
CSCS-USI Summer School in Parallel Programming 2014