CCL: Running large proteins in Tinker
- From: "Matt James Ketterer"
<mkettere,,iupui.edu>
- Subject: CCL: Running large proteins in Tinker
- 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?