I would like to run a gcmc for a mixture of two molecules, water tip4p and a small molecule with three atoms.
My first idea was to define two molecules and use shake for constrainning the geometry.
However, it is not possible to have to fix shake in a single simulation.
Can I use a fix shake for water and a fix rigid for other molecule in a single molecule?
Also, the manual says that use of two fix gcmc may be problematic if using template molecules. However, I do not fully understand what you mean by: “An existing template molecule will need to be referenced by the user for each subsequent fix gcmc command.” Does these mean that this can not be done at all? Or that there is a way to define the template so the first fix does not delete the template for the second fix gcmc? I am sorry, but I find this sentence confusing.
Thank you very much in advance for your advice?