From yus@dragon.crs.uc.edu Tue May 27 20:45:08 1997 Received: from blues.fd1.uc.edu for yus@dragon.crs.uc.edu by www.ccl.net (8.8.3/950822.1) id TAA14263; Tue, 27 May 1997 19:46:03 -0400 (EDT) Received: from dragon.crs.uc.edu by UCBEH.SAN.UC.EDU (PMDF V5.0-7 #15949) id <01IJDJOFEVWIHMARGS@UCBEH.SAN.UC.EDU> for chemistry@www.ccl.net; Tue, 27 May 1997 19:44:08 -0500 (EST) Received: by dragon.crs.uc.edu (940816.SGI.8.6.9/940406.SGI.AUTO) for chemistry@www.ccl.net id TAA27079; Tue, 27 May 1997 19:45:16 -0400 Date: Tue, 27 May 1997 19:45:13 -0400 From: Yugal Sharma Subject: getting order parameters from trajectory? To: chemistry@www.ccl.net Reply-to: yus@dragon.crs.uc.edu Message-id: <9705271945.ZM27077@dragon.crs.uc.edu> MIME-version: 1.0 X-Mailer: Z-Mail (3.2.2 10apr95 MediaMail) Content-type: text/plain; charset=us-ascii Content-transfer-encoding: 7BIT I was wondering if anyone knew any way to extract order parameters (S^2) from the trajectory generated by an md simulation (e.g. discover)? I know of fortran programs available to do this, but have not been able to implement them correctly. Any information would be helpful. Thank you. Sincerely, Yugal Sharma -- __________________________________________________________________________ Yugal K. Sharma Lab: (513) 556-9272 Graduate Assistant (513) 556-9277 Department of Chemistry University of Cincinnati Home: (513) 481-6386 Email: yus@dragon.crs.uc.edu yus@pegasus.crs.uc.edu __________________________________________________________________________