From news@eecs.uic.edu Tue Feb 14 12:37:32 1995 Return-Path: Received: from mx5.u.washington.edu by stein2.u.washington.edu (5.65+UW94.10/UW-NDC Revision: 2.32 ) id AA28587; Tue, 14 Feb 95 12:37:32 -0800 Received: from hitl-new.hitl.washington.edu by mx5.u.washington.edu (5.65+UW94.10/UW-NDC Revision: 2.31 ) id AA26898; Tue, 14 Feb 95 12:37:31 -0800 Received: by hitl.hitl.washington.edu; id AA02672; Tue, 14 Feb 1995 12:33:10 -0800 Received: from news.eecs.uic.edu by relay1.UU.NET with SMTP id QQydcc22800; Tue, 14 Feb 1995 15:36:24 -0500 Received: (from news@localhost) by news.eecs.uic.edu (8.6.9/8.6.9) id OAA21643; Tue, 14 Feb 1995 14:33:12 -0600 To: sci-virtual-worlds@uunet.uu.net Path: ivan.eecs.uic.edu!carolina From: carolina@ivan.eecs.uic.edu (Carolina Cruz-Neira) Newsgroups: sci.virtual-worlds Subject: Re: APPS: molecular modelling Date: 14 Feb 1995 20:33:11 GMT Organization: University of Illinois at Chicago Lines: 47 Distribution: world Message-Id: <3hr427$l08@news.eecs.uic.edu> References: <3hdtoe$1hj@nntp1.u.washington.edu> Nntp-Posting-Host: ivan.eecs.uic.edu Status: OR I have been working on the past six months on a prototype VR environment for interactive molecular modeling in colaboration with Dr. Paul Bash from Argonne National Laboratory. We have the following set up: - A CAVE environment driven by a 3 RE SGI Onyx with 8 processors and 512 Mbytes of memory - An IBM SP1 with 128 processors - A local point-to-point hippi channel between the SGI and the IBM A user in the CAVE is presented with a HIV protease and an inhibitor and the goal is to interactively dock the inhibitor in the protein. To achieve this, the simulation computations are tied to the user's hand control device over the hippi channel. Changes in the position and orientation of a user's hand in the CAVE is sent via hippi to the SP, which is running a real-time parallelized version of the CHARMM molecular dynamics simulation. The simulation computes the new position of the two molecules according to the user's hand movement and sends the new molecule coordinates back to the SGI for display in the CAVE. We have been able to speed this process up to do the interaction at a frame and simulation rate of 15 time steps per second. We demonstrated the first working prototype at the VROOM exhibit at the SIGGRAPH '94 conference. The project is momentarely stopped because I am in the processes of defending my PhD dissertation. Hopefully, we will continue this work after the month of april. Carolina -- -------------------------------------------------------------------- Carolina Cruz-Neira (also known as CaveWoman) cruz@eecs.uic.edu or Electronic Visualization Laboratory carolina@evl.eecs.uic.edu University at Illinois at Chicago (312) 996-3002 851 S. Morgan, Room 1120 SEO (M/C 154) (312) 413-7585 Fax Chicago, IL 60607-7053 URL: http://www.eecs.uic.edu/~ccruznei