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 …