{"id":1983,"date":"2023-05-08T20:19:46","date_gmt":"2023-05-08T18:19:46","guid":{"rendered":"https:\/\/ppeppd.org\/ppeppd2023\/?page_id=1983"},"modified":"2023-05-08T20:20:53","modified_gmt":"2023-05-08T18:20:53","slug":"workshop2","status":"publish","type":"page","link":"https:\/\/ppeppd.org\/ppeppd2023\/workshop2\/","title":{"rendered":"Workshop 2 – Open software and reproducibility of molecular simulation data"},"content":{"rendered":"The workshop will focus on three topics:
\n(i) challenges encountered when attempting to molecular simulations for the same model system with different open-source software packages;
\n(ii) how can workflows and computational tools help to achieve\/aid in achieving replicability and reproducibility of molecular modeling studies;
\n(iii) how can scientific journals help to achieve\/aid in achieving replicability and reproducibility of molecular modeling\/simulation studies.\nWorkshop agenda:
\n15:30 – 15:50 Ilja Siepmann, Welcome and Lessons Learned from Reproducibility Studies Using Open-Source Software
\n15:50 – 16:10 Peter Cummings, MoSDeF – Tools for TRUE Simulations of Soft Matter Systems
\n16:10 – 16:30 Joseph Rudzinski, FAIRmat – Tools for Big Data-Driven Materials Science
\n16:30 – 16:50 Journal Editors – How can scientific journals help to assure reproduciblity of molecular modeling and simulation studies
\n16:50 – 17:30 Panel Discussion (all presenters) – Google doc capturing ideas and feedback from audience","protected":false},"excerpt":{"rendered":"

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…<\/p>\n","protected":false},"author":1,"featured_media":0,"parent":0,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"footnotes":""},"class_list":["post-1983","page","type-page","status-publish","hentry"],"_links":{"self":[{"href":"https:\/\/ppeppd.org\/ppeppd2023\/wp-json\/wp\/v2\/pages\/1983","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/ppeppd.org\/ppeppd2023\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/ppeppd.org\/ppeppd2023\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/ppeppd.org\/ppeppd2023\/wp-json\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/ppeppd.org\/ppeppd2023\/wp-json\/wp\/v2\/comments?post=1983"}],"version-history":[{"count":2,"href":"https:\/\/ppeppd.org\/ppeppd2023\/wp-json\/wp\/v2\/pages\/1983\/revisions"}],"predecessor-version":[{"id":2105,"href":"https:\/\/ppeppd.org\/ppeppd2023\/wp-json\/wp\/v2\/pages\/1983\/revisions\/2105"}],"wp:attachment":[{"href":"https:\/\/ppeppd.org\/ppeppd2023\/wp-json\/wp\/v2\/media?parent=1983"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}