Workshop 2 – Open software and reproducibility of molecular simulation data

The workshop will focus on three topics:
(i) challenges encountered when attempting to molecular simulations for the same model system with different open-source software packages;
(ii) how can workflows and computational tools help to achieve/aid in achieving replicability and reproducibility of molecular modeling studies;
(iii) how can scientific journals help to achieve/aid in achieving replicability and reproducibility of molecular modeling/simulation studies.

Workshop agenda:
15:30 - 15:50 Ilja Siepmann, Welcome and Lessons Learned from Reproducibility Studies Using Open-Source Software
15:50 - 16:10 Peter Cummings, MoSDeF - Tools for TRUE Simulations of Soft Matter Systems
16:10 - 16:30 Joseph Rudzinski, FAIRmat - Tools for Big Data-Driven Materials Science
16:30 - 16:50 Journal Editors - How can scientific journals help to assure reproduciblity of molecular modeling and simulation studies
16:50 - 17:30 Panel Discussion (all presenters) - Google doc capturing ideas and feedback from audience