Workshop on MD simulation software design

From: Giacomo Fiorin (
Date: Tue Mar 21 2017 - 13:42:55 CDT

Dear colleagues, those of you who are currently developing new code for MD
simulations may be interested in this event (see full description below).

Thank you in advance for your interest!

*"Current trends in molecular dynamics software design"*

*June 1-2Science Education and Research CenterTemple University,
Philadelphia, PA*

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)*

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