AMBER Archive (2000)

Subject: linmin failure

From: Frank Yan (siebenamber_at_hotmail.com)
Date: Tue Apr 25 2000 - 12:10:42 CDT


i'm using sander to do minization of a dna molecule. after like 90,000 steps
it gives me some information like
     .... RESTARTED DUE TO LINMIN FAILURE ...
and finally it stops and gives me something like
     ***** REPEATED LINMIN FAILURE *****
i checked the source code, it's like some line search failure during the
minization, and when too many this kind of failure, the program will stop. i
would like to know if there is any way to avoid this. thanks for any
suggestion... frank
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