On Tue, Feb 01, 2005, Xin Wang wrote:
>
> I tried to minimize a huge system containing 860 residues and ~30000 TIP3P
> water with sander. I planned to use 500 steepest descent steps followed by
> 500 conjugate gradient steps. However, conjugate gradient never works for
> my system. When the steepest desc. finishes before conj. grad. starts, my
> sander job will exit with a "segmentation fault" message
I don't think you should be seeing this problem. Try some tests with the
system in amber8/benchmarks/rt, which has 141,000 atoms. See if you can
minimize this on your system. That will help decide if the problem is with
your input files, or with your version of sander.
....dac
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Received on Wed Feb 02 2005 - 19:53:00 PST
