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Concept

Q (software)

Publications associées (4)

MiMiC: A Novel Framework for Multiscale Modeling in Computational Chemistry

Ursula Röthlisberger, Simone Meloni, Martin Peter Bircher, Viacheslav Bolnykh

We present a flexible and efficient framework for multiscale modeling in computational chemistry (MiMiC). It is based on a multiple-program multiple-data (MPMD) model with loosely coupled programs. Fast data exchange between programs is achieved through th ...

AMER CHEMICAL SOC2019

Dynamic multiple-scattering treatment of X-ray absorption: Parameterization of a new molecular dynamics force field for myoglobin

Majed Chergui

We present a detailed analysis of the X-ray absorption near-edge structure (XANES) data on the Fe K-edge of CO Myoglobin based on a combined procedure of Molecular Dynamics (MD) calculations and MXAN (Minuit XANes) data analysis that we call D-MXAN. The ab ...

AMER INST PHYSICS2018

Classical Force Fields Tailored for QM Applications: Is It Really a Feasible Strategy?

Oliviero Andreussi

Classical molecular dynamics is more and more often coupled to quantum mechanical based techniques as a statistical tool to sample configurations of molecular systems embedded in complex environments. Nonetheless, the classical potentials describing the mo ...

Amer Chemical Soc2017

Dislocation-void interaction in Fe: a comparison between molecular dynamics and dislocation dynamics

Robin Schäublin, Seyed Masood Hafez Haghighat

Multiscale modeling, including molecular dynamics (MD) and discrete dislocation dynamics (DDD) methods, appears as a signiﬁcant tool for the description of plasticity and mechanical properties of materials. This research concerns the inﬂuence of irradiatio ...

2009