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![cecam_logo[1]](https://www.e-cam2020.eu/wp-content/uploads/2019/02/cecam_logo1-1320x248.png)
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Check out our program of events for this year, running from April 2019 to February 2020.
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E-CAM events are part of the CECAM annual flagship program, and are hosted at different CECAM Nodes locations.
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By Dr. Silvia Chiacchiera, Science and Technology Facilities Council, UK
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Water is a polar liquid and has a dielectric permittivity much higher than typical apolar liquids, such as light oils. This strong dielectric contrast at water-oil interfaces affects electrostatics and is important, for example, to include these effects to describe biomolecular processes and water-oil mixtures involving surfactants, as detergents. In this pilot project, developed in collaboration with Unilever and Manchester University, we have proposed and analysed a class of polarisable solvent models to be used in Dissipative Particle Dynamics (DPD), a coarse-grained particle-based simulation method commonly used in various industrial sectors. Related software modules for the DL_MESO package have also been developed.
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Upcoming event
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E-CAM is organising an Extended Software Development Workshop in Topics in Classical MD from 3 to 12 April 2019, which is a major coding initiative that will combine lectures; coding sessions and hands-on training. Topics at this workshop will include using and extending modern MD software in the domains of: advanced path sampling methods (and the software package OpenPathSampling) metadynamics …
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Two papers introducing OpenPathSampling, a software package to study rare events
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OPS is a software package to perform path sampling simulations and other trajectory-based approaches to study rare events. Much of the development of OPS has been sponsored by E-CAM.
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Scientific reports from E-CAM State-of-the-art workshops 2018, are now available on our website
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The scientific reports from the following E-CAM State-of-the-Art workshops held in 2018 are available for download:
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Featured Software Modules
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The QQ-Interface module connects the full quantum nonadiabatic wavefunction propagation code Quantics to the time-dependent density functional theory (TDDFT) module of the electronic structure program Q-Chem. Q-Chem provides analytic gradients, Hessians and derivative couplings at TDDFT level. With this module, it is possible to use the Q-Chem TDDFT module for excited state direct dynamics calculations. Quantics will start Q-Chem calculations whenever needed, prepare …
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Module SCDM_WFs implements the selected columns of the density matrix (SCDM) method for building localized Wannier Functions (WFs). Wannier90 is a post-processing tool for the computation of the Maximally Localised Wannier Functions (MLWFs) , which have been increasingly adopted by the electronic structure community for different purposes. The reasons are manifold: MLWFs provide an insightful chemical analysis of the nature of bonding, and …
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PLUMED is a widely used and versatile rare-event sampling and analysis code that can be used with various Molecular Dynamics (MD) engines. It has a very intuitive and versatile syntax for the definition of Collective Variables (CVs), and a wide variety of sampling methods, which accounts for its widespread use. The present module allows PLUMED and OPS to be used …
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Six software modules delivered to the E-CAM repository in the area of Quantum Dynamics
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Nine software modules delivered to the E-CAM repository in the area of Meso and Multi-scale Modelling
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Follow us on social media:
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This project has received funding from the European Union’s Horizon 2020 research and innovation programme under grant agreement No 676531
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