Newsletter

March 2019

Digital marketing

E-CAM program of events 2019

cecam_logo[1]
Check out our program of events for this year, running from April 2019 to February 2020.
E-CAM events are part of the CECAM annual flagship program, and are hosted at different CECAM Nodes locations.
Events19-posterboard-website

E-CAM Case Study: Mesoscale models for polarisable solvents: application to oil-water interfaces

dimer_fluid

By Dr. Silvia Chiacchiera, Science and Technology Facilities Council, UK

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.

Upcoming event

Topics in Classical MD - Extended Software Development Workshop
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 …

Two papers introducing OpenPathSampling, a software package to study rare events

Two papers introducing to OpenPathSampling (OPS) were recently published :
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.

Scientific reports from E-CAM State-of-the-art workshops 2018, are now available on our website

Scientific reports from the 2018 E-CAM workshops are now available on our website
The scientific reports from the following E-CAM State-of-the-Art workshops held in 2018 are available for download:

Featured Software Modules

modules

Quantics-QChem-Interface (QQ-Interface)

Quantics
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 …
Read more
ALL FEATURED MODULES

Module SCDM_WFs

CNT_50
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 …
Read more

PLUMED wrapper for OpenPathSampling

ops-plumed_1
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 …
Read more

Submitted deliverables

D3.4: Quantum dynamics E-CAM modules III

CTMQC
Six software modules delivered to the E-CAM repository in the area of Quantum Dynamics

D4.4: Meso- and multi-scale modelling E-CAM modules III

adress_fig_1
Nine software modules delivered to the E-CAM repository in the area of Meso and Multi-scale Modelling

D6.6: E-CAM Software Platform IV

Training portal screenshoot
Update on E-CAM software tools and three main platforms E-CAM Software library; E-CAM Website and E-CAM Online Training Portal.
ALL DELIVERABLES
Follow us on social media:
twitter linkedin
eu-flag
This project has received funding from the European Union’s Horizon 2020 research and innovation programme under grant agreement No 676531
MailPoet