Re: CCL:FF, and QM/MM Software

Pierre Mignon wrote:
 > I am interested to buy a software to do QM/MM calcculations and FF
 > minimalisations for a project concerning biochemistry.  Could anybody give
 me
 > suggestions and critics upon their use and also on other software ?
 Pierre,
 QSite is a mixed Quantum Mechanics/Molecular Mechanics package specially tuned
 for studying reactive chemistry in biological systems.  QSite enables highly
 accurate studies of protein-ligand interactions including hydrogen-bonding,
 proton-transfer, charge-transfer reactions, metal-ligand binding and
 metalloenzyme catalysis.
 In QSite, the molecular mechanics calculations are performed using the OPLS-AA
 force field, generally acknowledged to be the most reliable for treating
 medicinally relevant compounds and proteins.  For the QM, QSite benefits from
 all of Jaguar's strengths, including Jaguar's unique initial guess algorithm
 that ensures convergence to the correct electronic ground state for
 metal-containing systems.  QSite is able to perform full geometry optimizations
 and incorporate solvation effects using continuum dielectric methods.
 More complete information on QSite can be found at http://www.schrodinger.com
 Regards,
 George Vacek
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 natural, healthy creativity. -- Friedrich Nietzsche "The Birth of
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