From hey@mail2.nmri.nnmc.navy.mil Tue Jan 23 13:51:31 1996 Received: from mail2.nmri.nnmc.navy.mil for hey@mail2.nmri.nnmc.navy.mil by www.ccl.net (8.6.10/950822.1) id NAA16090; Tue, 23 Jan 1996 13:49:08 -0500 Date: Tue, 23 Jan 1996 13:49:08 -0500 Message-Id: <199601231849.NAA16090@www.ccl.net> Received: from transfusion.nmri.nnmc.navy.mil ([131.158.70.224]) by mail2.nmri.nnmc.navy.mil with SMTP; Tue, 23 Jan 1996 13:49:15 -0500 (EST) X-Sender: hey@mail2.nmri.nnmc.navy.mil X-Mailer: Windows Eudora Light Version 1.5.2 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@www.ccl.net From: Jeff Hey Subject: AMBER bending parameters Dear fellow-CCL subscribers, I would like to do some molecular modeling of sugars using AMBER using Hyperchem. However, the parameters sets that I have available to me (AMBER2, AMBER3 and AMBERS) do not include bending parameters for the atom sequence O(S)-C(T)-OH (ie an ether oxygen bound to a sp3 carbon which has a hydroxyl group on it). Can anyone provide me with the values for the bending force constant (KTheta) and equilibrium bond angle (Theta eq) and/or a reference where I might be able to find these values for the AMBER force-field? (I realize that AMBER was created primarily for studies of proteins and nucleic acids, but even nucleic acids contain sugars!) thanks for taking the time to read this, best regards, Jeff ******************************************************************* Dr Jeff Hey Transfusion and Cryopreservation Research Program NMRI, Building 29, Naval Medical Centre, Bethesda, Maryland, 20889-5607. Telephone: (301) 295 6380 FAX: (301) 295 6083 E-mail: hey@mail2.nmri.nnmc.navy.mil ******************************************************************* From hey@mail2.nmri.nnmc.navy.mil Tue Jan 23 14:14:02 1996 Received: from mail2.nmri.nnmc.navy.mil for hey@mail2.nmri.nnmc.navy.mil by www.ccl.net (8.6.10/950822.1) id NAA16257; Tue, 23 Jan 1996 13:57:39 -0500 Date: Tue, 23 Jan 1996 13:57:39 -0500 Message-Id: <199601231857.NAA16257@www.ccl.net> Received: from transfusion.nmri.nnmc.navy.mil ([131.158.70.224]) by mail2.nmri.nnmc.navy.mil with SMTP; Tue, 23 Jan 1996 13:57:33 -0500 (EST) X-Sender: hey@mail2.nmri.nnmc.navy.mil X-Mailer: Windows Eudora Light Version 1.5.2 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@www.ccl.net From: Jeff Hey Subject: Hydrogen disorder in ice crystals Dear fellow-CCL subscribers, I wish to create a computer model of an ice crystal that has hydrogen disorder and is therefore more "real" than a completely ordered ice lattice? Is anyone aware of a program that will enable me to reach this goal? thanks in advance, Jeff ******************************************************************* Dr Jeff Hey Transfusion and Cryopreservation Research Program NMRI, Building 29, Naval Medical Centre, Bethesda, Maryland, 20889-5607. Telephone: (301) 295 6380 FAX: (301) 295 6083 E-mail: hey@mail2.nmri.nnmc.navy.mil *******************************************************************