AMBER Archive (2004)

Subject: AMBER: Problem to converge minimization

From: Guillaume Bollot (Guillaume.Bollot_at_chiorg.unige.ch)
Date: Mon Jul 05 2004 - 03:41:06 CDT

Dear all users,
I have a problem to converge a minimization with SANDER to AMBER7. After
molecular dynamic, I want to minimize my antibody (3500 atoms) with the
frame #275 from trajectory file with a treshold (0.5). I put my geometry
from PTRAJ but the minimization done with the following message error:
...RESTARTED DUE TO LINMIN FAILURE.
and my job stop.
I would like to know if it's possible to converged a minimization for the
macro molecule with SANDER because NMODE done with Segmentation fault.
I try to restart the minimization but it's always the same message.
What is my problem?
Please send me the scrip for the min.in if it's possible?
  Lot of thanks in advence.

Bollot Guillaume, group Mareda, University of Geneva.

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