The \(rgc\) program generates a configuration of molecules that are randomly oriented in space. It will put the first molecule (the solute if present) in the center of the system, and then will put the other molecules at random orientations around it.

Relevant papers

10.1080/08927020600631270

Usage

How to set up the input

Example input/output files

• acetone in water

Inputfile

• ① There are a few ways to obtain the total volume of the box, if not given through the \(boxx\),\(boxy\),\(boxz\),\(boxr\) parameters. If the \(density\) parameter is not zero, then the volume will be calculated with that parameter and the total mass of all atoms, else the total VanderWaals volume (sum of volumes of atomic spheres) will be divided by \(vdwfact\) to get the total volume.
• ② One molecule (typically the solute if \(nsolute\) is greater than 0) is placed at the origin.
• ③ Solvent molecules are oriented at random and placed on the outside of the box, and then moved inwards until the overlap with already present atoms is less or equal as the \(overlap\) parameter.
• ④ Step 3 is repeated until all \(nsolvent\) solvent molecules are present.