On 12/01/2010 05:05 AM, Knut J Bjuland wrote: > I have made some modification to the mutant script at the modeller wiki. > The change may be seen as patch to the original file. I I whised to > change residue 1M and 3P to 1T and E3 in 1B72 is this the way to go. Ca > s.mutant be used to select two residues?
Sure, you can mutate as many residues as you want. You just need to think about whether the mutated residues interact with each other at all, since you may want to adjust the optimization. For example, your current script optimizes the first mutated residue, and then the second mutated residue. Instead, you *might* want to optimize both residues simultaneously. You could do that by replacing:
optimize(s, sched) optimize(s1, sched)
optimize(s | s1, sched)
(selections are sets, so "s | s1" returns a new selection that is the union of the two selections, i.e. it contains atoms that are in s or s1.)
A similar consideration may apply to your energy() calls.
Ben Webb, Modeller Caretaker