Data Set "Efficient automatic construction of atom-economical QM regions with point-charge variation analysis"

<p>This data set accompanies the publication &quot;Efficient automatic construction of atom-economical QM regions with point-charge variation analysis&quot;&nbsp;by Felix Brandt and Christoph R. Jacob (TU Braunschweig, Germany)&nbsp;</p> <p>It contains the following files:</p> <p>- PDB files of the reactant and product starting structure</p> <p>- modified AMBER95 force field file</p> <p>- AMS fragment files for the ligands and ions</p> <p>- AMS input files for all geometry optimizations and single point calculations</p>