AMBER Archive (2004)

Subject: Re: AMBER: RESTARTED DUE TO LINMIN FAILURE ...

From: cailliez (Fabien.Cailliez_at_ibpc.fr)
Date: Thu Sep 23 2004 - 03:42:31 CDT

Hi Ying,

This is a frequently asked question.
You can find lot of answers in the AMBER archive.
You can also look at http://amber.scripps.edu/Questions/linmin.html

Good luck,
Fabien

ying xiong a └crit:

>Dear sir,
> When I do energy minimization, I met the error information"RESTARTED DUE TO LINMIN FAILURE ..." .
>This is my input file:
>
> minimize 1PDC in WAT, No constrain
> &cntrl
> imin = 1,
> maxcyc = 6000,
> ncyc = 5000,
> ntpr = 50,
> ntb = 0,
> ntr = 0,
> cut = 10,
> ibelly = 0,
> /
>
>Moreover,I found that this error was always come after "ncyc" finished. That is to say ,if I set "maxcyc = 6000, ncyc = 500,", this error will come after about 500 steps, if I set maxcyc = 6000,
>ncyc = 1000, this error will come after about 1000 steps.
>
>Could you please tell me the reason why there is this error? Can I only use "steepest descent" to do energy minimization ?
>
>
>
>
>
>　　　　　　　　ying xiong
>　　　　　　　　yxiong_at_mail.ccnu.edu.cn
>　　　　　　　　　　2004-09-23
>
>
>
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-- 
__________________________________________________________________
Fabien Cailliez				Tel : 01 58 41 51 63				
Laboratoire de Biochimie Th└orique	e-mail : cailliez_at_ibpc.fr
IBPC	13, rue Pierre et Marie Curie 		
75005 Paris					
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