Mad_Max Lv 1
If you plan to expand the set of tools that I have a suggestion
It would be nice to be able to run the full simulation (at the level of individual atoms, not aggregated segments and parts). In Rosetta, this method is used along with others. I know that it is very resource-intensive calculations, so it is likely to use it manually will not be too convenient (even on a fast computer calculating of 1 move would have to wait long enough), but as part of an automatic script can be very useful.
Especially if it is combined with my other suggestion: http://fold.it/portal/node/987922
if where possible to simulate only the specified portion of the protein, the number of atoms involved in the calculation falls in times or even an order of magnitude. And as far as I know, the speed of fullatom calculation depends on the number of atoms is not linear, but exponentially, so that when the opportunity to reduce the number of atoms in times, the speed of calculation can be increased by orders of magnitude.
