|
DivCon
The holy Grail of modern quantum mechanics has been the achievement of a computational expense that scales linearly with system size. Quantum mechanical calculations formally scale as N to the third power or greater (where N is the number of basis functionsused in the calculations to represent the electrons in the system), but thiscomputational bottleneck has been overcome in just the last few years by so-called linear-scaling quantum mechanical methods. In particular, we havefocussed on the ``divide and conquer" linear-scaling approach described byYang and co-workers that allows quantum mechanical calculations to be carriedout with an expense proportional to N. Divcon is a computer program developedin our laboratory that applies the divide and conquer strategy to biologicalmacromolecules. The program carries out quantum mechanical calculations usingtypical semiempirical Hamiltonians (i.e., MNDO, AM1 or PM3) and includessolvent by either explicitly incorporating quantum mechanical water moleculeor via using the Poisson-Boltzmann equation. These tools can be routinely used to study biomolecules in solution with any where between 1,000-10,000atoms.
This page will house information pertaining to the DivCon, divide and conquer software developed within the Merz Research Group. The DivCon99 manual is available at this time. Any further questions should be addressed to us
|
|