DivCon

How to obtain DivCon

DivCon is a semiempirical SCF-MO calculation package. There are three versions available to academics. One is a open source Fortran version linked below and a commercial version that can be obtained free of charge from QuantumBio, Inc. for academic researchers. AMBER also contains a version of DivCon that is used for SEBOMD calculations. DivCon has been used in a broad range of applications several of which are given in the following references:

Methodology:

Dixon, S. L., and Merz, K. M. (1996) Semiempirical molecular orbital calculations with linear system size scaling, Journal of Chemical Physics 104, 6643-6649.

Dixon, S. L., and Merz, K. M. (1997) Fast, accurate semiempirical molecular orbital calculations for macromolecules, Journal of Chemical Physics 107, 879-893.

Vincent, J. J., Dixon, S. L., and Merz, K. M. (1998) Parallel implementation of a divide and conquer semiempirical algorithm, Theoretical Chemistry Accounts 99, 220-223.

Applications:

van der Vaart, A., Suarez, D., and Merz, K. M. (2000) Critical assessment of the performance of the semiempirical divide and conquer method for single point calculations and geometry optimizations of large chemical systems, Journal of Chemical Physics 113, 10512-10523.

Raha, K., and Merz, K. M. (2005) Large-scale validation of a quantum mechanics based scoring function: Predicting the binding affinity and the binding mode of a diverse set of protein-ligand complexes, Journal of Medicinal Chemistry 48, 4558-4575.

Raha, K., van der Vaart, A. J., Riley, K. E., Peters, M. B., Westerhofft, L. M., Kim, H., and Merz, K. M. (2005) Pairwise decomposition of residue interaction energies using semiempirical quantum mechanical methods in studies of protein-ligand interaction, Journal of the American Chemical Society 127, 6583-6594.

We are asking users to fill out the simple form below, so that we can justify our existence by having a record of who is using the code. Please visit this site for bug fixes and updates. You will see a link to download DivCon when you fill in the following form and click the "Submit" Button.

* Indicates required field

Name *

First

Last

Email *

Institution *

City *

State *

Country *

Comment *

Submit