Solvent systems

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Martini solvent boxes

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Thanks to the contribution of Sebastian Franco Ulloa, we can now provide our users with a small library of pre-equilibrated solvent boxes, ranging from acetamide to trans-octadecane.

Files can be downloaded here.

Salt solution

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Equilibrated at T=300K, P=1 bar. System size: sodium 8, chloride 8, water 388.

• nacl+wat.gro
• nacl+wat.mdp
• nacl+wat.top

Hexadecane slab in water

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Equilibrated at T=300K, constant area and perpendicular Pz=1 bar. System size: hexadecane 100, water 400.

• hexadecane_slab.gro
• hexadecane_slab.mdp
• hexadecane_slab.top

Pure water solvent

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Equilibrated at T=300K, P=1 bar. System size: water 2000 (corresponding to 8000 real water molecules).

• water.gro
• water.mdp
• water.top

A box with 1824 polarizable waters, equilibrated at T=300K, P = 1 bar.

• polarize-water.gro
• polarize-water.mdp
• polarize-water.top

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