plumed

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Fast estimation of ion-pairing for screening electrolytes

singularity definitions of GROMACS

molecular-dynamics gromacs plumed

Simulate interactions between two fully-charged PAA chains with varying amounts of CaCl2 added

polymer molecular-dynamics shell-script gromacs plumed

PLUMED-patched GROMACS molecular dynamics simulations repository used for my anti-scaling research project in the Wang Group.

polymer molecular-dynamics ions gromacs plumed polyelectrolyte calcium-carbonate

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