From jkl - at - ccl.net Fri Aug 11 15:32:07 1995 Received: from bedrock.ccl.net for jkl ^at^ ccl.net by www.ccl.net (8.6.10/950810.1506) id PAA24212; Fri, 11 Aug 1995 15:17:09 -0400 Received: from goggins.bath.ac.uk for chpajt <-at-> bath.ac.uk by bedrock.ccl.net (8.6.10/930601.1506) id PAA03915; Fri, 11 Aug 1995 15:17:05 -0400 Received: from bath.ac.uk (actually host mary.bath.ac.uk) by goggins.bath.ac.uk with SMTP (PP); Fri, 11 Aug 1995 20:16:44 +0100 Date: Fri, 11 Aug 1995 20:16:36 +0100 (BST) From: A J Turner To: chemistry-: at :-ccl.net Subject: Wat15 sbound & charmm Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi! I wonder if anyone can help with a little Charmm question. I want to solvate a molecule in TIP3 water. The method of choice being to use the wat15.pot sbound potential for TIP3. OK - what I will need to do is make a cavity so there are no bad contacts. However, if I just hack a whole in the TIP3 by deleting atoms and their sbound potentials - will this reduce the integrity of the wat15 potential as a whole? I will summarise any reposes and put them on my web site and/or post. Thanks tonnes Alex PS The X11 over a modem summery is coming along - really :-) +--------------------------------------------------+ |Alternate E-mail A.J.Turner -AatT- Bath.ac.uk | |www home ' at \` http://www.bath.ac.uk/~chpajt/home.html| +--------------------------------------------------+