In this tutorial, we use the MMP2·SB-3CT complex to demonstrate ONIOM input job preparation, job monitoring, production calculations, and analysis carried out in a typical QM/MM study. In …

GaussView would be the fastest option to prepare input files for QM/MM calculations. Before we can do QM/MM calculations, we have to first select which atoms are in which layer, by using …

Oct 24, 2014 · I want to use the amber/gaussian interface qm/mm method for simulating mycomplex. however, i come across error " The charge and spin keywords are deprecated …

Feb 8, 2019 · Gaussian software (commercial license) is used to study several types of molecular problems, namely catalytic mechanisms. However, if we are interested in studying an …

In this step-by-step tutorial, we demonstrate how to generate a Gaussian input file for running a quantum mechanics (QM) calculation of meta-cyclophane using multiple processor cores on an...

**** set up QM/MM **** QuanPol automatically performs QM/MM calculation when $FFDATA (or $FFPDB) and $DATA are both detected in the input deck and the numbers of QM atoms and …

gmx2qmmm is a python interface for Quantum mechanics/Molecular mechanics (QM/MM) calculation. gmx2qmmm is a Python package to bridge Gaussian and Gromacs. The test runs …

We present a toolkit that allows for the preparation of QM/MM input files from a conformational ensemble of molecular geometries. The toolkit can be used in com-mand line, so that no …

Oct 6, 2016 · tutorial on how to create the Gaussian input file. My situation is unique, however, because I will want to begin my simulation from a specific frame in a previous MD simulation. …

We indicate the details of the gaussian calculation --qm_input "wb97xd/def2qzvpp scrf=(smd,solvent=acetonitrile)" And the number of processors --nprocs 8 and memory --mem …