Summary of the
MoleCVUE Planning Session
May 30, 2008
Discussions were held on the morning of
May 30, 2008 after all the technical sessions. All in attendance at the
meeting were invited to contribute.
- This year's meeting - an assessment
- This is the first time the MoleCVUE meeting was held someplace
other than Elizabethtown College. It is important to assess how this
change of venue worked out.
- Positive comments were made about the rooming. Costs were
- It was resolved that donuts during the meeting are critical.
- The sessions were useful/informative.
- Playing with the programs was valuable for students.
- Students did not feel intimidated.
- The arrangement in the seminar rooms was complimented.
- Not as many people showed up this year, but this was due mostly
to conflicts. There were some who had concerns about the distance to
travel to Ithaca.
- Yet, a good number of faculty and students from Ithaca College
attended. Some of the faculty would not have thought of attending if
it were not held at Ithaca College. Further, they may attend future
meetings. This argues in favor of having the location move from year
- A tentative plan was to hold the meeting at Elizabethtown
College every other year and hold it at a different location in the
Range will serve as Program Chair
for next year. Gary Hoffman agreed to serve as Program Chair elect.
- A theme for one of the days was suggested. This might
- A call was made for more time on the computers.
- It was also suggested that partipants be able to work on the
computers during presentations.
- Wednesday through Friday of Memorial Day week was agreed to for
- Potential invitees:
- Kevin Gilbert (PCModel)
- Bill Polik (WebMO)
- The writers of ChemPad and OrganicPad
- Doug Fox (Gaussian)
- Topics for next year's meeting were requested. The list from
last year was considered to still be of interest. For the record, they
- Three-dimensional "printer" - can it be used for molecular
- MathJournal (xthink.com)
- Computations on solid state systems - use of periodic
- Solvation and use of periodic boundary conditions
- Electronic energies and shapes of orbitals
- Quantum Monte Carlo
- Dynamics - recommended packages and potential problems
- A call was made for an exemplar problem. Suggestions:
- ONIOM calculation on an enzyme - for example, valinomycin
- Calculations on the green flourescent protein
- ONIOM calculations on surface reactions
- Other ideas:
- gromacs - an MD program
- How to handle periodic boundary conditions - what programs
are best suited for this?
- A solvation experiment as a MoleCVUE product
- A grant for a MoleCVUE server that can be made available to
- A call was made for powerpoint presentations to be archived
and made available on the MoleCVUE server. All are invited to send
their presentations to GH.