VMD is the premier molecular visualization program for displaying, animating and analyzing large biomolecular systems. Recent development has been focused on a new suite of molecular modeling tools (e.g. QwikMD, Molefacture) to help the users build or edit systems and setup calculations, with an emphasis on molecular mechanics (MM) or hybrid quantum mechanics (QM/MM) simulations.<br/><br/>With the scope of helping the growing quantum chemistry community that come to VMD for the state-of-the-art 3-D graphics and built-in scripting, we have revamped our graphical user interface tool for quantum chemical simulations. QMTool 2.0 initial beta is compatible with GAUSSIAN, ORCA, GAMESS and MOLDEN files, allowing the user to prepare a wide range of simulations or convert inputs between programs. In addition, QMTool 2.0 is integrated with other VMD tools, for example to provide structure preparation and manipulation with Molefacture. Finally, QMTool 2.0 provides a growing suite of analysis options, such as output energy plots, molecular orbitals and normal mode visualization and analysis.

Preparation and analysis of quantum chemical simulations with VMD: QMTool 2.0

ACS Fall 2020 Virtual Meeting

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.