Abstract by Lily Carlson
Chemistry and Biochemistry
Development of Explicit Solvation Tools for Quasiclassical Direct Dynamics
Quantum mechanical direct dynamics has revealed surprising dynamical influences on chemical reactions. Typically, ab initio molecular dynamics simulations are performed in the gas phase or use a continuum treatment of solvent. This often ignores critical solute-solvent interactions, such as hydrogen bonding interactions. This talk will outline tools we are developing for explicit treatment of solvent for quantum-mechanical direct dynamics simulations using our C++ program DynSuite. We have now created an interface between Packmol, a Fortran program written to pack solvent into a container with solute, and DynSuite.