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.mail.ccnu.edu.cn
> 2004-09-23
>
>
>
>-----------------------------------------------------------------------
>The AMBER Mail Reflector
>To post, send mail to amber.scripps.edu
>To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
>
>
>
>
--
__________________________________________________________________
Fabien Cailliez Tel : 01 58 41 51 63
Laboratoire de Biochimie Th└orique e-mail : cailliez.ibpc.fr
IBPC 13, rue Pierre et Marie Curie
75005 Paris
__________________________________________________________________
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Thu Sep 23 2004 - 10:53:00 PDT
