AMBER Archive (2004)

Subject: Re: AMBER: Problem to converge minimization

From: Jiten (jiten_at_postech.ac.kr)
Date: Mon Jul 05 2004 - 07:38:26 CDT

Hello,

How many steps has been put for the minimization. A larger value of ncyc may
help in conversing .

Best wishes,

JIten
----- Original Message -----
From: "Guillaume Bollot" <Guillaume.Bollot_at_chiorg.unige.ch>
To: "AMBER Help" <amber_at_scripps.edu>
Sent: Monday, July 05, 2004 5:41 PM
Subject: AMBER: Problem to converge minimization

> 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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