The time-dependent Schrodinger equation for the 1-D H q molecule ¨2 Ž . with both nuclear and electronic degrees of freedom included was solved numerically. A wave᎐function splitting technique was used, which allows one to circumvent the problem of lost information due to commonly used absorbing bou
Non-Born—Oppenheimer Molecular Dynamics
✍ Scribed by Ahren W. Jasper; Shikha Nangia; Chaoyuan Zhu; Donald G. Truhlar
- Publisher
- John Wiley and Sons
- Year
- 2006
- Weight
- 8 KB
- Volume
- 37
- Category
- Article
- ISSN
- 0931-7597
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
## Abstract A theoretical investigation of the nonadiabatic processes that are involved in the full three‐dimensional D+H~2~, H+D~2~, D^+^+H~2~, and H^+^+D~2~ reaction systems has been performed using the method of coherence switching with decay of mixing (CSDM) developed by Truhlar and coworkers.
## Abstract Born‐Oppenheimer __ab initio__ QM/MM molecular dynamics simulation with umbrella sampling is a state‐of‐the‐art approach to calculate free energy profiles of chemical reactions in complex systems. To further improve its computational efficiency, a mass‐scaling method with the increased
## Abstract A new method is proposed for constant pH molecular dynamics (MD), employing generalized Born (GB) electrostatics. Protonation states are modeled with different charge sets, and titrating residues sample a Boltzmann distribution of protonation states as the simulation progresses, using M
A generalization of the previously proposed non-iterative matrix method (NIMM) for constraint molecular dynamics simulations is presented. The resultant generalized version of NIMM (gNIMM) makes possible the constraint force calculation with exactly the same procedure (subroutine) for various "Verle