How to set up a job

• ① You need to have a good description of the solute/solvent molecules as they are in the gas-phase, i.e. you need a geometry and for each atom a charge.
• ② You need to have the macroscopic density (kg/l) as well as the molecular mass (amu), for both solute and solvent. If the density is not known, you can use rgc to get a reasonable estimate.
• ③ Make a choice for the form of the image box.
• ④ Use box-parameters to determine either:
  - the size of the image box from a given number of solutes/solvents
  - the number of solvents that will fit in an image box of a given size
• ⑤ Use rgc to generate a starting configuration of randomly oriented molecules.
  [Hint: increase the size of the box slightly if rgc isn't able to put everything in the box exactly; this may happen for larger numbers of molecules; the Wall Force will make sure that during the simulation everything will stay inside the box]
• ⑥ Perform a Molecular Dynamics simulation for ca. 20 ps to equilibrate the system, using a Wall Force to keep the molecules within the box.
• ⑦ Perform a Molecular Dynamics simulation for ca. 50 ps for the production run, using a Wall Force to keep the molecules within the box

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