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Aidan Chapman's Projects

dummify icon dummify

This package adds virutual massless atoms. Currently aimed at tip4p water models, really only with TIP4P/2005 parameters as well, flexibility for other 4 body water models is getting there

lammps icon lammps

Public development project of the LAMMPS MD software package

multipole-parakeet icon multipole-parakeet

A MD Analysis Class for calculating the charge, dipole and quadrapole density distributions

product_index icon product_index

Convert a cartesian product index into the N indices of the original arrays

thermotar icon thermotar

For importing and generating some LAMMPS and GROMACS files types, with a light bit of analysing too

tseos icon tseos

TwoState Equation of State for tip4p05, implementing the one by Biddle et.al. (http://arxiv.org/abs/1611.00443v5)

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