Hi all,
I would like to know how IMP deals with MC & Replica Exchange temperatures. In the doc it appears normalized (1.0, 2.5, 5.0). Is there a way to know its value in Kelvin?
Thanks! Altair
On 4/29/22 3:04 PM, Altair Hernández wrote: > I would like to know how IMP deals with MC & Replica Exchange > temperatures. In the doc it appears normalized (1.0, 2.5, 5.0). Is there > a way to know its value in Kelvin?
IMP's MC temperature has no units. Sure, if your scores are actually energies (e.g. in kcal/mol) then you could assign an MC temperature in Kelvin, but this is usually not the case - scores in IMP generally have no units either.
Ben