3 ms·
Based on my experience, different stages of folding should require differing precision. For ClusPro (protein docking, http://dx.doi.org/10.1002/prot.22835 http
by cowsandmilk 16y ago
Based on my experience, different stages of folding should require differing precision.
For ClusPro (protein docking, http://dx.doi.org/10.1002/prot.22835 http://dx.doi.org/10.1002/prot.22835), we the first stage are rough energy functions for global sampling of the protein surface. For these functions, we use floats because it is a rigid body sampling and is very tolerant to clashes. However, when it comes to the minimization/refinement stage, we have seen weird things happen with floats and instead use doubles.
Similarly, the functions used in early stages of protein folding can probably deal with loss of precision, but the stages for producing high quality structures would not.