From owner-chemistry@ccl.net Sun Mar  9 01:59:00 2008
From: "Matt James Ketterer mkettere- -iupui.edu" <owner-chemistry[#]server.ccl.net>
To: CCL
Subject: CCL: Running large proteins in Tinker
Message-Id: <-36462-080307130127-6722-0v0l2ezzWJBysiMbb23pPQ[#]server.ccl.net>
X-Original-From: "Matt James Ketterer" <mkettere,,iupui.edu>
Date: Fri, 7 Mar 2008 13:01:24 -0500


Sent to CCL by: "Matt James Ketterer" [mkettere]|[iupui.edu]

Hello all.  I am a student currently new to using Tinker.  I am trying to use the Newton program to minimize my protein, although the Hessian is too large for the program as installed.  I know that I can recompile the source code to specify a larger number of Hessians, which I am in the process of doing, but I was wondering if it is possible to simply use the newly made coordinate file (xyz_2) a second or third time to get the RMS down to a suitable convergence.  I tried doing this through the GUI and even renaming the file but it reverts back to the "increase MaxHESS" message.  Is that my only option?