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 or by direct download from this link.

Omnidepict (program for generation of 2D structures) by Tomasz Fraczek available at omnidepict.p.lodz.pl

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

Gaussian 09, www.gaussian.com, rev. D.01 and Gaussian 16, rev. A.01

CHARMM , v. c33b1, www.charmm.org

AMBER 14, AMBER 12, 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