1 citations · 1 across the 2 of their papers we have counts for
2 papers
physics.comp-ph2019
Exact and efficient calculation of derivatives of Lagrange multipliers for molecular dynamic simulations of biological molecules
Pablo García-Risueño
In the simulation of biological molecules, it is customary to impose constraints on the fastest degrees of freedom to increase the time step. The evaluation of the involved constra…
physics.chem-ph2019★ 1 cited
Frozen-phonon method for state anticrossing situations and its application to zero-point motion effects in diamondoids
Pablo García-Risueño, Peng Han, Gabriel Bester
The frozen-phonon method, used to calculate electron-phonon coupling effects, requires calculations of the investigated structure using atomic coordinates displaced according to a…