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Cambridge Structural Database

Introduction

The Cambridge Structural Database (CSD) contains complete structure information on hundreds of thousands of small molecule crystals. The Cambridge Crystallographic Data Centre (CCDC) is a suite of programs for CSD search and analysis. The Cambridge Crystallographic Data Centre Home Page has additional information.

Version

Several versions are available at OSC. Search for csd in this list:

module avail

Turbomole

TURBOMOLE is an ab initio computational chemistry program that implements various quantum chemistry algorithms. It is developed at the group of Prof. Reinhart Ahlrichs at the University of Karlsruhe.

SUG Minutes - August 8, 2013

SUG Minutes, August 8, 2013

Attending:

Aravind Asthagiri, Charlotte Elster, Chris Hadad, Lisa Hall, John Heimaster, Robert L Marcus, Russ Pitzer, Rick Prairie, Yuan Zhang, Kevin Wohlever

 

Agenda

Statewide Users Group Minutes, April 11, 2013

Statewide Users Group Minutes, April 11, 2013

Celebrating The Ohio Supercomputer Center's 25th Anniversary, at the University Plaza Hotel

Attending: Aravind Asthagiri, Judy Gardiner, Jim Giuliani, Brian Guilfoos, John Heimaster, Anthony Johnson, Doug Johnson, Robert Marcus, Diane Milholland, Rick Prairie, Jarri Prince, Tim Prince, Sid Samsi, Sarah Sed, Keith Stewart, Kevin Wohlever,  Christa Yandrich, Yuan Zhang

 

 

Please see the slide show presentation.

 

Notes from the Hardware Committee report, John Heimaster

Statewide Users Group Agenda, August 8, 2013--TENTATIVE

Statewide Users Group Agenda
August 8, 2013    *TENTATIVE**

10:00 a.m.: Coffee and Tea (BALE Conference)

10:15 a.m.: Committee Meetings

    Hardware and Operations (BALE Conference)
    Allocations (BALE Theater)
    Software and Activities (Stutz/Buckeye Conference)

11:45 a.m.: Lunch (BALE Conference)

12:30 p.m.: Welcome--Aravind Asthagiri, Chair

SUG Meeting Minutes and Agendas

SUG Meetings are streamed online. To attend meetings remotely, please see the instructions for connecting to streams.

SUG Meeting Agendas

SUG Meeting Minutes

GLPK

GLPK (GNU Linear Programming Kit) is a set of open source LP (linear programming) and MIP (mixed integer problem) routines written in ANSI C, which can be called from within C programs. 

Availability & Restrictions

GLPK is available to all OSC users without restriction. 

The following versions are available on OSC systems:

Managing Your Project

Principal Investigators of OSC projects are responsible for updating their authorized user list, their outside funding sources, and their publications and presentations that acknowledge OSC. All of these tasks can be accomplished through the ARMSTRONG portal (https://armstrong.osc.edu). PIs are also responsible for monitoring their project's Resource Unit balance and for submitting a proposal to the Allocations Committee of the Statewide Users Group before the balance goes negative.

CFX

CFX is a computational fluid dynamics (CFD) program for modeling fluid flow and heat transfer in a variety of applications.

System Email

Occasionally, jobs that experience problems may generate emails from staff or automated systems at the center with some information about the nature of the problem. These pages provide additional information about the various emails sent, and steps that can be taken to address the problem.

Pages