Molecular dynamics early versions

The early version of the molecular dynamics program CHARMM (22) also... 

Theoretical approaches, developed over the past 40 years of quantum chemistry, have recently become very helpful tools for developing an atomic-level understanding of the processes involved in high-temperature carbon chemistry. Interestingly, a combination of two theoretical approaches developed at opposite ends of this time-scale has proven to be extremely fruitful for such studies, namely the relatively new quantum chemical molecular dynamics (QM/MD) approach [14], using improved versions of early-day Extended Hiickel electronic structure method [15-17] for the calculation of potential... 

The improved performance of the new deMon2K version is also very useful for Bom-Oppenheimer molecular dynamics (BOMD) simulations. This technique was already introduced into deMon-KSl in the 1990s [265 -268]. However, due to the computational limitations of this early deMon version only small systems could be treated. With the new deMon version BOMD simulations may be performed for systems with 50-100 atoms over several picoseconds [269]. With the incorporation of a QM/MM embedding scheme [270,271] the first step towards multi-scale modeling has been performed in deMon2K. 

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