Peter Kollman Graduate Award in Supercomputing

Applications are open for the Peter Kollman Graduate Award in Supercomputing, given by the ACS Division of Computers in Chemistry and sponsored by the National Center for Supercomputing Applications (NCSA), to be awarded at the Fall 2017 Washington DC ACS National Meeting.

The ACS Peter Kollman Graduate Award in Supercomputing was created to provide supercomputer resources to outstanding students in the early stages of their graduate career, particularly for projects that need high performance computing resources for their chemistry-related project. Those eligible for the award are graduate students in good standing who are carrying out research in the broadly defined area of computational chemistry. Winners (or their adviser, if necessary) will receive an allocation on the Blue Waters resource at NCSA to support the project. For more information about NCSA, please visit

Awardees will be chosen on the basis of: the significance of the project plan, potential impact on the project of additional supercomputer resources, qualifications of the student, and the strength of the supporting letter and other materials. Projects with modest computational needs that can be performed on individual machines or small clusters will likely not be competitive.

Application requirements include an extended abstract of the work (no more than 1 page), a two page CV, a brief letter of support from the research advisor, and a 1 page detailed computational plan indicating: computational resources already available for the project, the types of calculations to be performed, availability of software, justification of number and length of runs, parallel scaling data, and an estimate of the total time needed. The maximum award size will be 3,125 node hours, using XE or XK nodes or a combination. The allocation will have a during of 6 months maximum.

Submit the application to as a SINGLE pdf or text file, and include your last name as the start of the file name. There is a limit of one Kollman Award application per research lab (PI). Previous winners are not eligible. Winners are announced at the COMP Division poster session along with other winners of COMP Division awards.

The deadline for completing all 3 of these items is MIDNIGHT EASTERN TIME, March 20,2017

Winners are encouraged but not required to present their work within the COMP program at the meeting, either in oral or poster format. If you want to present your work in an oral or poster presentation, you must also submit your abstract using the ACS MAPSsystem, prior to the ACS deadline. Application for the supercomputing award does not constitute an application for a presentation.

For additional information, contact:

Carlos Simmerling

Chair, ACS COMP Division Awards Committee

Professor, Department of Chemistry

Stony Brook University

Stony Brook, NY 11794-3400

Telephone: 631-632-5424

Note: Image, NEK2 kinase, courtesy of Ben Ellingson and Mike Word, OpenEye Scientific Software, all rights reserved.

Previous Peter Kollman Graduate Award in Supercomputing Winners

Spring 2013 Winner

Jason Swails (Advisor: Adrian Roitberg), University of Florida, Probing Complex Protonation State Equilibria Using Constant pH Replica Exchange Molecular Dynamics in Explicit Solvent

The Spring 2012 Winner

Christopher Von Bargen (Advisor: Jeffery G. Saven), University of Pennsylvania, Simulation Studies of Carbon Nanotubes Wrapped by Chiral Poly-Arylene Polymers

The Fall 2011 Winner

Robert Elder, University of Colorado

The Spring 2010 Winners

Shruba Gangopadhyay (Advisor: Artëm E. Masunov), Department of Chemistry, University of Central Florida, Prediction of weak magnetic exchange constant in Mn12(mda) complex using DFT+U

Amber Carr (Advisor: Carlos Simmerling), Department of Chemistry, SUNY Stony Brook, Examining the Effect of Self-guided Langevin Dynamics on the Thermodynamic Stability and Kinetics of Peptide Folding