The structure tool is now based on a pseudo monte-carlo procedure. It is pseudo since we create particles, which requires a little different way of calculating the weight and the resulting structure is obviously no a proper thermodynamic ensemble. But it should be close enough for starting an MD simulation without energy minimization. Plus the procedure is more efficient than a random walk and can be extended to take solvation effects into account, which will be one of the next tasks.
In addition the work-flow for generating the structure has been adopted as to allow for generation of more complex systems. There are still a few things to take care of.
The structure tool is now based on a pseudo monte-carlo procedure. It is pseudo since we create particles, which requires a little different way of calculating the weight and the resulting structure is obviously no a proper thermodynamic ensemble. But it should be close enough for starting an MD simulation without energy minimization. Plus the procedure is more efficient than a random walk and can be extended to take solvation effects into account, which will be one of the next tasks.
In addition the work-flow for generating the structure has been adopted as to allow for generation of more complex systems. There are still a few things to take care of.