[gmx-developers] Workshop on MD simulation software design

Erik Lindahl erik.lindahl at gmail.com
Tue Mar 21 23:37:22 CET 2017

HI Giacomo (and others who might get the same idea),

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On Tue, Mar 21, 2017 at 11:23 PM, Giacomo Fiorin <giacomo.fiorin at gmail.com>

> Dear colleagues: some of you, particularly those who are US-based, may be
> interested in this event (see full description below).
> Thank you in advance for your consideration!
> *"Current trends in molecular dynamics software design"*
> *June 1-2Science Education and Research CenterTemple University,
> Philadelphia, PA*
> *Description*
> Developing and maintaining software for MD simulations requires balancing
> four objectives: a) ease of use by non-specialists, b) ease of
> implementation, c) good algorithmic performance, and d) efficient use of
> new technology. Historically these objectives have not been in conflict,
> thanks to most users also being experienced programmers, limited variance
> of physical models, and incremental changes in technology. However, this
> balance is being challenged by the growing popularity of MD outside its
> original domain and the ongoing transformation of computing equipment.
> This Workshop aims to discuss strategies for MD software development that
> move towards: 1) accurate and reproducible models for new applications; 2)
> maintainable multi-physics approaches; 3) improved sampling through an
> effective use of automation. Emphasis is given to tools that transcend the
> domains of chemistry, materials science and biology, through invited talks
> by developers and contributors of leading software packages in each field.
> Attendance is open to computational scientists who aim to implement novel
> methods, or to port them across domain-specific codes.
> *Current list of speakers*
> Joshua Anderson (U Michigan)
> Peter Eastman (Stanford)
> Pascal Merz (U Colorado-Boulder)
> Trung Nguyen (Northwestern)
> Stefan Paquay (Brandeis)
> Jim Phillips (U Illinois Urbana-Champaign)
> Steve Plimpton (Sandia National Labs)
> Joshua Puckner (U Michigan)
> Ellad Tadmor (U Minnesota)
> *Registration page (May 12th **deadline)*
> https://goo.gl/forms/3ZwbXrbOnszvMdZE2
> --
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Erik Lindahl <erik.lindahl at gmail.com>
Professor of Biophysics, Dept. Biochemistry & Biophysics, Stockholm
Science for Life Laboratory, Box 1031, 17121 Solna, Sweden
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