Minutes for the

MoleCVUE Planning Session

June 1, 2005

Present: Carl Salter, Karl Oberholser, John Ranck, Jim Foresman, Gary Hoffman, Dan Libby, Jeff Wolbach, Paul Schettler

An agenda was distributed before the meeting and agreed to at the meeting.  There was a fair bit of jumping around among the items listed, but all of them were addressed at some point.  The main conclusions are summarized below.


  1. Email from members not present

·        A collection of email messages were read and distributed among the group.  Comments were all positive.  Inability to make meetings were generally tied to random personal and professional conflicts.  Some specific comments:

o       Visualization is a topic of interest

o       The group could be a clearing house for experiments and classroom ideas

o       A single site for the meetings is important

o       The size of the meetings should not get too large

  1. Structure of meetings

·        Questions about the timing of the spring meeting were raised.  This meeting is generally held during the week immediately following Memorial Day.  Although some difficulties were noted, it was decided to continue with this timing.  Specific comments:

o       There seem to be conflicts with MARM and MADCP, although we’ve always been able to work around them.

o       Summer research is often underway by then and faculty find it difficult to get away from their students at this time.

o       Having it later runs into conflicts with summer vacation plans.

o       Having it earlier makes it impossible to procure on-campus housing at Elizabethtown.

·        Timing of the winter meeting is not so critical, especially with the on-line format.  However, there does not seem to be a better time than the first week of January.  It is difficult to find an alternate time when people will not be tied down with teaching responsibilities.

·        It was agreed that a permanent site is desirable for the spring meeting and that Elizabethtown is already well set up for these meetings.  It would not be a burden to provide space for the meeting and so, it was decided that meetings should continue to be held at Elizabethtown.  The real difficulty, though, is a recent change in housing policy on campus.  Specific issues:

o       The rate structure has gone up considerably in the last two years and it is no longer possible for this to be subsidized by the College as it has been in the past.  (John Ranck, however, still wishes to pursue this option.)

o       Nevertheless, having the participants housed at a single site on campus has its advantages.

o       Many have stated that they would not object to paying for housing costs themselves.  Paying for housing would be a concern no matter where the meeting were held.

·        The incorporation of student involvement was considered to be important.  Students who have attended in the past have contributed throughout the meeting.  It was therefore thought to be counterproductive to have separate breakout sessions for faculty and students.  It was suggested that a workshop be offered for students (and faculty) to expose them to the computational tools that are available for their research.  It was also proposed that a separate session be held at the end of the summer at which the students present their summer work and how the computational tools may have contributed.

·        The objectives of the physical meeting were also discussed.

o       Presentations of new ideas by participants has kept things going.

o       Workshops have also worked well.

o       What has not worked is the assignment of tasks to be accomplished during the year.

o       It was pointed out that the diversity of the group is a strength.  In addition to investigating the nuts & bolts of the computational tools, participants have investigated the concepts and applications that are addressed by them.  It was suggested that this diversity can be utilized to write a regular review article to a journal such as the Journal of Chemical Education, the CUR Quarterly, or the Chemical Educator.

o       It is also important to advertise the results of these meetings to the rest of the community.

  1. Organization of the group

·        The group has, up till now, been organized by one person: John Ranck.  No one felt up to stepping into these shoes and it was decided to create separate offices in order to distribute the organizational tasks among the members of the group.  The following organizational structure was agreed to.

o       The ACS model was adopted for the program chair.  Three positions were created that are to be rotated.  A new person is elected (or will volunteer) for the first position each year and then that person will progress each year to the next position on the list.

-         Program chair elect: This person is responsible for publicity associated with the meeting, getting the word out and encouraging people to attend and participate.  Carl Salter has agreed to do this for the coming year.

-         Program chair: The program chair elect becomes the program chair after a year.  This person decides on the theme of the coming meeting and organizes it.  Jim Foresman has agreed to do this for the coming year.

-         Immediate past program chair: The program chair fills this position after a year as chair.  This person makes sure there is some continuity after the meeting.  Tasks that are assigned are followed up on.  This position has been nicknamed “the hammer”.  John Ranck has agreed to do this for the coming year.

o       A set of semi-permanent positions were created.  These are expected to require some continuity and so should be long-term assignments.  Volunteers were solicited from the group.  It is emphasized that more than one person can occupy these positions and those not in attendance are encouraged to volunteer for any positions in which they are interested.

-         Facilities coordinator: This person makes sure that the physical facilities are available and set up for the meeting.  Since the meetings will be held at Elizabethtown, that person most logically should be a faculty member there.  Gary Hoffman has volunteered to do this.

-         Web site coordinator:  This person(s) keeps the MoleCVUE web site current.  Gary Hoffman and Jim Foresman have volunteered to do this.

-         New technology coordinator:  These people keep their eyes and ears open to find new technologies and let the rest of the group know about them.  Carl Salter and Jeff Wolbach have volunteered to do this.  It was suggested that Arlen Vista might be interested in this.

-         On-line meeting coordinator:  This person organizes the winter on-line meeting.  John Ranck has volunteered to do this.

-         Computational bibliographer:  This person keeps track of the literature and keeps a list of articles associated with the use of computational tools in education.  Dan Libby has volunteered to do this.

-         Liaison to other groups:  This person keeps lines of communications open with other groups, letting others know of the activities of MoleCVUE and identifying possibilities for collaborative efforts.  Carl Salter has volunteered to do this.

-         Undergraduate program coordinator:  This person coordinates the workshop planned for the annual meeting and solicits participation from undergraduate students.  This person will also follow up and organize the end-of-summer meeting at which the students present their work.  Volunteers are solicited from the group.  Carl Salter has agreed to organize the first undergraduate session.

o       The three program chairs plus the facilities coordinator will comprise an executive council that will aim at maintaining the integrity of the group (so that MoleCVUE does not turn into simply an annual meeting).

  1. Mission and goals

·        An excellent statement is already on the web (see http://molecvue.etown.edu).  Some minor changes were suggested.

o       Halfway down the page, it states “MoleCVUE provides for its participants:”.  It was suggested that this be abbreviated to “MoleCVUE provides:”.

o       It was suggested to add an additional bullet to this list of what MoleCVUE provides:

-         “Activities that introduce undergraduate students to computational chemistry and allow them to present the results of their work.”

o       The work “Activities” in this bullet should link to a more detailed list of these activities.

·        From the main MoleCVUE page, a link on the words “computer tools” brings you to http://molecvue.etown.edu/molecvue/vizsoft.htm.  This site needs to be updated badly.

  1. New members

·        There is a list of interested people in the area, but many have not participated in recent years.  It was suggested that the word be spread to introduce new members to the group.

·        It was suggested that a presence be made at a local meeting: perhaps at MAALACT or MARM.

·        It was suggested that a session at an upcoming meeting be organized around the activities of MoleCVUE.

  1. Next meeting

·        The next meeting will be held on Tuesday, May 30, 2006 through Saturday, June 2, 2006.

·        The theme will be threefold: (a) visualization using a browser, (b) computational chemistry of large-scale systems, and (c) conceptual development through computation and visualization.

·        Participants are invited to present recent work which may or may not fit directly into these themes.