AMBER Archive (2004)

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

From: ying xiong (yxiong_at_mail.ccnu.edu.cn)
Date: Thu Sep 23 2004 - 03:24:13 CDT

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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