VASP input files required to conduct ab initio MD simulation of a short polyurethane chain.
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Updated
Aug 31, 2020
VASP input files required to conduct ab initio MD simulation of a short polyurethane chain.
symbolic collective variable definitions and automation of metadynamics
Quantum Visualization Interacting Toolkit for Ab-initio Simulations
Study of molecular motion of Glycerol using NMR modeling and simulations
This repository contains all material related to the project done as a part of the course Computational Systems Biology (BT5240) in the Spring 2020 semester.
Hop.jl has been renamed to HopTB.jl and moved to https://github.com/HopTB/HopTB.jl
A Julia package that provides operations of a database with pseudopotential datasets
Neural network class for molecular dynamics to predict potential energy, forces and non-adiabatic couplings.
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Quantum Monte Carlo package, TurboRVB
Python wrappers for TurboRVB
Sparse Gaussian Process Potentials
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Deep neural networks for density functional theory Hamiltonian.
A solver for the coupled and decoupled electron and phonon Boltzmann transport equations.
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