Subject: DivCon educational version released

From: "Andrew T. Chu" <achu*at*quantumbioinc.com>
Date: Wed, 03 Dec 2003 17:28:44 -0500

DivCon is now available through QuantumBio Inc, www.quantumbioinc.com.
DivCon is a linear-scaling semi-empirical quantum mechanical software
program that carries out divide-and-conquer (D&C) methodology to study
intermolecular interactions large biomolecules and ligands.

Some of the features are:
1.   Support multiple semi-empirical Hamiltonians: AM1, PM3, PM3-PDDG,
     MNDO-PDDG, MNDO, MNDO/d
2.   Multiple geometry optimization algorithms available:
      - Conjugate Gradient, Steepest Descent, BFGS, LBFGS
      - Options for DIIS, LSEARCH, and restrained atoms (BELLY)
        calculations.
3.   Derivation of atomic charges using several charge models: CM1, CM2,
     Mulliken.
4.   Transition structure optimization routines.
5.   MC simulation capabilities available
6.   Frequency calculations - used to compute force constants and resulting
     vibrational frequencies.
7.   Output options include:
      - Atomic charges, Final eigenvectors, Density of state analysis,
        Ionization potential, HOMO-LUMO gap, Final/incremental density matrix,
        Trajectory data, Energy decomposition analyses, Molecular dipole moment.
8.   Long-range electrostatics (based on the included charge models) can be
     handled using Particle Mesh Ewald (PME).

Visit http://www.quantumbioinc.com/contact/academic.htm for educational
licensing and pricing information, or email sales*at*quantumbioinc.com.

Best Regards,

Andrew Chu
achu*at*quantumbioinc.com