From ASZYM@ichuwr.chem.uni.wroc.pl Mon Sep 2 09:52:40 1996 Received: from indigo2 for ASZYM@ichuwr.chem.uni.wroc.pl by www.ccl.net (8.7.5/950822.1) id JAA12508; Mon, 2 Sep 1996 09:06:45 -0400 (EDT) Received: from ichuwr.chem.uni.wroc.pl by indigo2 via SMTP (940816.SGI.8.6.9/930416.SGI) for id PAA20271; Mon, 2 Sep 1996 15:07:04 GMT Received: from ICHUWR/SMTPQueue by ichuwr.chem.uni.wroc.pl (Mercury 1.11); Mon, 2 Sep 96 15:03:38 +0100 Received: from Mailqueue by ICHUWR (Mercury 1.11); Mon, 2 Sep 96 15:03:10 +0100 From: "Andrzej Szymoszek" To: chemistry@www.ccl.net Date: Mon, 2 Sep 1996 15:03:01 GMT+1 Subject: phenyl ring in GROMOS Priority: normal X-mailer: Pegasus Mail v3.1 (R1) Message-ID: <7D38F66D17@ichuwr.chem.uni.wroc.pl> Dear subscribers, especially Gromos users: I want to make a Gromos simulation of substances, containing -C6H5 ring. Moreover, I want to separate C from H- in the programme version I have they are together, it's a "unified" atom called CR61. Has anyone any experiences or comments? One must change values of parameters. In particular, atoms like CR61 are in a rigid planar ring and for such atoms "improper torsions" (which are in fact "torsion angles") instead of "torsion angles" are to be defined- but what if I separate Cs from Hs? I wonder also whether all six distances and all six inner angles of C-ring have to be introduced into a topology; the respective sixth values can be received from geometry if we have remaining five and if it is planar. Thanks in advance, aszym@ichuwr.chem.uni.wroc.pl Andrzej Szymoszek