Abstract by Tsung-Chiang Johnny Huang
Tsung-Chiang Johnny Huang
Chemistry and Biochemistry
Development and Use of the DynSuite Program for Quasiclassical Direct Molecular Dynamics Simulations
Molecular dynamics simulations provide information about molecular geometry changes over time. Our group is pioneering the use of quasiclassical direct molecular dynamics simulations using our recently developed DynSuite program to examine nonstatistical behavior of organometallic reactions. Currently we have the capability to run simulations in the gas phase or with a continuum/implicit solvent model. I will present work to develop program functionality that provides the ability to perform simulations using explicit solvation. This talk with emphasize issues encountered and the current development process.