First Challenge Rules
Guidelines
1) Each contestant can consider any or all of the three posed problem sets. Each problem consists of several parts. All parts of a problem must be be completed to qualify as an acceptible entry. Contestants must register as a participant to enter the contest (Register). By registering contestants accept these guidelines.
2) Dr. Raymond D. Mountain (raymond.mountain@nist.gov) is the competition committee chair. All inquires and entries should be presented to him.
3) The technique, procedure, and results should be submitted in a format suitable for submission to a professional scientific journal. Adequate documentation, sufficient to allow other experts, upon reasonable effort, to produce identical results must be disclosed. References to previously published documentation, available in the open literature, are appropriate. Timing data, e.g. average run time(s), hardware, etc. shall be included; however, this is not a criterion for successful completion of the competition. Please note that the results are to be given in SI units.
4) Because this competition is considered a test of predictive methods, only experimental data that are publicly available can be used in the development or optimization of any parameters used within the simulation. This includes any modification of previously published force fields. If several data sets exist for certain compounds, please consult this website or the competition chair for guidance.
5) If a contestant considers some additional and available information would be appropriate in the solution of the problem, such information or an inquiry should be sent to the competition chair. If the competition committee feels that this information is useful, it will be posted on this website so that it will be available to all contestants.
6) The molecular simulation community and the prospective user community can learn from an assortment of different techniques. Therefore, the competition committee encourages entries based on novel techniques, poorly optimized force fields, etc.
7) Entries are due on September 3, 2002.
8) Evaluation of each entry is expected to be completed before the 2002 Annual Meeting of AIChE (Nov 3-8, 2002). Evaluation of each entry will be based on:
- available experimental data, including new data obtained from third parties as part of this competition
- sufficient documentation
- use of only publicly available experimental data used in any part of the calculation, i.e. parameterization, optimization, etc.
9) The decisions of the review committee are final.
10) The result and entrant (or entrant's group) will be posted on the website at the end of the competition.
11) The most successful contestants will be presented with an award and prize during a ceremony at the AIChE meeting. It is anticipated that a monetary prize will be contributed by industrial donors.
Participation
Participation in the challenge is open to all. Intending entrants must registeras a participant . Those interested in receiving mailings concerning progress of the challenge, but not participate in it, should register as an observer. Prediction targets, if any, will be made available through the website. All entries must be complete and must be submitted on or before September 3, 2002. No entry will be accepted afterwards.
Evaluation of Entries
Independent reviewers will evaluate all entries. Each entry will be assigned reviewers at the discretion of the competition chair in a double blind manner. Reviewers will represent expertise in the physical property molecular modeling, forcefield development and application, comparative modeling, and ab initio prediction. Reviewers will be provided with the results of independently obtained experimental data for the compounds and will judge the calculational results primarily on overall agreement with experiment. The reviewers will be asked to focus particularly on the reliability, robustness, and effectiveness of the different methods.
Release of Results
All entries, at least entrant and summary of results, will be made available at the competition website shortly before the 2002 Annual Meeting of AIChE (Nov 3-8, 2002). In fact, it is anticipated and encouraged that the most successful submission(s) will be presented for featured publication in appropriate scientific journals.
Meeting
A session will be held during the 2002 Annual Meeting of AIChE (Nov 3-8, 2002) in Indianapolis, Indiana, USA to discuss the results of the simulations and announce the awardee(s). It is hoped that some financial assistance will be available for the more successful contestants.
