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
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Received on Thu Sep 23 2004 - 09:53:01 PDT
