The MolSSI sponsored a workshop at Virginia Tech, June 5-7, 2017, to focus on software interoperability issues in molecular sciences codes. The goals of the workshop were to engage community software developers to discuss interoperability issues within MM codes and QM codes and between MM and QM codes, to discuss previously identified use cases, to identify new use cases, and to identify existing solutions and ways to move forward to arrive at community solutions.
A report on the workshop’s outcomes is here.
Organizer: Prof. Theresa Windus
Attendees: MolSSI Interoperability Workshop Attendees
Directions to the workshop from Roanoke Airport. Directions to other important locations are included in the agenda below.
Agenda
Monday June 5, 2017
7:30 Breakfast (Preston’s Restaurant at the Inn at Virginia Tech)
8:30 Registration (125 Goodwin Hall)
9:00 Welcome – Sally Morton, Dean of the Virginia Tech College of Science
9:10 Overview of MolSSI – T. Daniel Crawford
9:40 Workshop Goals – Theresa Windus
10:00 Interoperability Challenges Within MM – Michael Shirts and Steve Plimpton
10:30 Break
10:45 Interoperability Challenges Within QM – David Sherrill
11:15 Discussion of challenges
11:45 Break to walk to lunch
12:00 Lunch (Preston’s Restaurant at the Inn at Virginia Tech)
1:15 Layers of Interoperability – Ben Pritchard
1:30 Potential QM Use Cases – Daniel Smith
2:00 Potential MM Use Cases – Paul Saxe
2:30 Initial breakout discussions for MM and for QM
3:45 Break
4:00 Continue Breakouts
5:30 Adjourn from sessions
6:30 Dinner at the MolSSI headquarters (Transportation will be provided. Please be at the front of the hotel at 6:15.)
Tuesday June 6, 2017
7:30 Breakfast (Preston’s Restaurant at the Inn at Virginia Tech)
8:30 Summary of the QM discussions from Monday (125 Goodwin Hall)
8:45 Summary of the MM discussions from Monday
9:00 Overall discussion of breakout sessions
9:30 Continue breakout discussions for MM and for QM
10:45 Break
11:00 Interoperability Challenges Within QM/MM – Julia Rice
11:30 Discussion of challenges
11:45 Break to walk to lunch
12:00 Lunch (Preston’s Restaurant at the Inn at Virginia Tech)
1:15 Potential QM/MM Use Cases
1:45 Initial discussion on the QM/MM use cases
3:00 Break
3:20 Continue Discussion
5:00 Adjourn for the day
6:00 Dinner at Zeppoli’s Restaurant
Wednesday June 7, 2017
8:00 Breakfast (Preston’s Restaurant at the Inn at Virginia Tech)
9:00 Summary of the QM/MM discussions from Tuesday
9:30 Continue QM/MM discussions
10:30 Break
11:00 Continue discussion
11:45 Wrap-up and final comments
12:00 End (box lunches available)