AMBER Archive (2003)

Subject: AMBER: What does this error message mean?

From: nie beining (nie_b_at_yahoo.com)
Date: Fri Oct 31 2003 - 09:34:40 CST

Dear Amber users,
 
   I added a tiny water box to an equilibrated system including a protein, ions and water molecules (14000 atoms). There are about 50-70 water molecules in the box and I set the velocities of these water molecules to zero. Then I started running MD simulation using the velocities of equilibrated system and of additional water molecules with sander. Sander gave me the following error message
 
    "COORDINATE RESETTING CANNOT BE ACCOMPLISHED,
     DEVIATION IS TOO LARGE
     NITER, NIT, LL, I AND J ARE : 0 1 686 1427 1428"
in the beginning and quit computing. Could you please tell me what this message means? How can I solve this problem? Thanks a lot!
 
Beining

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