Slides
Slides
Slides
You also want an ePaper? Increase the reach of your titles
YUMPU automatically turns print PDFs into web optimized ePapers that Google loves.
QM/MM: CPMD/GROMOS<br />
• Forces <br />
• Deriva4ve of the QM-‐MM Hamiltonian with respect to nuclear posi4ons. <br />
• Addi4onal poten4al in the Kohn-‐Sham Hamiltonian due to the QM-‐MM <br />
interac4on is obtained by taking the analy4cal func4onal deriva4ve of the <br />
electrosta4c contribu4on with respect to the charge density n(r). <br />
• Bonded term <br />
• Included when covalent bonds are cut <br />
• Intramolecular link atom <br />
• hydrogen atom <br />
• empirically modified monovalent link atom based on a carbon <br />
pseudopoten4al <br />
• Included as parameterized in the MM force field considering the posi4ons <br />
of the carbon nuclei that are replaced by pseudopoten4als like MM sites. <br />
• Efficiency <br />
• Computa4onal overhead of MM part and QM-‐MM interac4on about <br />
10-‐30% compared to pure QM calcula4on. <br />
• Bobleneck: short-‐range electrosta4c contribu4on <br />
A. Laio, J. VandeVondele, U. Röthlisberger J. Chem. Phys. 2002, 116, 6941.
Change language