Pinned Repositories
gmxstrain
A script for the calculation of finite temperature elastic constants of molecular crystals, using stress/strain data from MD simulations
fomc
Optimize Lennard Jones parameters of small molecules with a combined Monte Carlo/Molecular Dynamics approach
fogal
Force field optimization for small organic molecules by fitting parameters to reproduce energies and forces from ab-initio or DFT calculations.
icemas
Integration of the Classical Equations of motion of Molecules of Arbitrary Shape - Molecular Dynamics Simulation
protein-crystallization
A fast solver for population balance equations, that can be used to model the impact of process parameter settings on the results of anti-solvent crystallization.
RxODE
RxODE is an R package that facilitates easy simulations in R
Stable-MCCE
Stable version of MCCE.
mbatgh's Repositories
mbatgh/protein-crystallization
A fast solver for population balance equations, that can be used to model the impact of process parameter settings on the results of anti-solvent crystallization.
mbatgh/gmxstrain
A script for the calculation of finite temperature elastic constants of molecular crystals, using stress/strain data from MD simulations
mbatgh/icemas
Integration of the Classical Equations of motion of Molecules of Arbitrary Shape - Molecular Dynamics Simulation
mbatgh/fomc
Optimize Lennard Jones parameters of small molecules with a combined Monte Carlo/Molecular Dynamics approach
mbatgh/fogal
Force field optimization for small organic molecules by fitting parameters to reproduce energies and forces from ab-initio or DFT calculations.