AMBER: sander segmentation fault

From: Xin Wang <>
Date: Tue, 01 Feb 2005 17:15:12 -0500

Hello, Amber users,

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, no matter a
restraint force is added to fix the protein or not. Is it a bug of sander?
Or did anyone ever solve such kind of problem?


Xin Wang
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Received on Tue Feb 01 2005 - 22:53:01 PST
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