Software

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ISOEFF07 - our own developed code designed to calculate isotope effects according to Bigeleisen equation from the quantum mechanical results. It is freely available upon a request sent to Piotr Paneth.

Among existing electronic structure packages and codes we use the following:

Gaussian 09, www.gaussian.com, rev. D.01

CHARMM , v. c33b1, www.charmm.org

AMBER 12, AMBER 11, ambermd.org

f-Dynamo, p-Dynamo, www.pdynamo.org/mainpages

Schrödinger (www.schrodinger.com): Jaguar, QSite, Impact, Glide, Desmond

Gamess, www.msg.ameslab.gov/gamess/

Turbomole, www.turbomole.com

Q-Chem, www.q-chem.com

TeraChem, www.petachem.com/products.html