molUP Tutorial 2 – Load a Gaussian output and prepare a scan
On the last week, a detailed tutorial about how to start a QM/MM study using molUP was published here. That tutorial finished with the creation of a Gaussian input file. …
molUP Tutorial 1 – Start a QM/MM study
Gaussian software (commercial license) is used to study several types of molecular problems, namely catalytic mechanisms. However, if we are interested in studying an enzymatic mechanism, the number of atoms …
molUP is cover of the Journal of Computational Chemistry
Cover DOI: https://doi.org/10.1002/jcc.25372 Abstract The molUP plugin, developed by Henrique Silva Fernandes and colleagues and described on page 1344, overcomes some of the most common problems in computational chemistry concerning …