From chemistry-request;at;server.ccl.net Tue Mar 19 16:25:09 2002 Received: from gandalf.cber.nih.gov ([128.231.52.5]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g2JLP8p14374 for ; Tue, 19 Mar 2002 16:25:08 -0500 Received: from localhost (rvenable*- at -*localhost) by gandalf.cber.nih.gov (980427.SGI.8.8.8/980728.SGI.AUTOCF) via ESMTP id QAA12648; Tue, 19 Mar 2002 16:19:30 -0500 (EST) Date: Tue, 19 Mar 2002 16:19:30 -0500 From: Rick Venable To: Jim Phillips cc: "Dr. Richard L. Wood" , "chemistry -8 at 8- ccl.net" Subject: Re: CCL:trajectory file conversion In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Tue, 19 Mar 2002, Jim Phillips wrote: > Try FlipDCD. http://www.ks.uiuc.edu/Development/MDTools/flipdcd/ > > -Jim I found this to be a problem for CHARMM (vs. CHARMm); flipdcd seemed to be written for REAL*4 trajectories such as the commercial CHARMm creates, while the academic CHARMM switched to REAL*8 several years ago. I never got flipdcd to work on CHARMM REAL*8 trajectories. =+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+= Rick Venable 29/500 FDA/CBER/OVRR Biophysics Lab 1401 Rockville Pike HFM-419 Rockville, MD 20852-1448 U.S.A. (301) 496-1905 Rick_Venable |-at-| nih.gov ALT email: rvenable*- at -*speakeasy.org =+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=+=