sir,
IN amber after applying PBC i started minimization , In minimization i use
weak restraint on the complx (ntr = 1) of 50000 steps. In minimization
output file in 34200 step it shows ."... RESTARTED DUE TO LINMIN FAILURE
..." message.
What is wrong in my input file?? Sir, please give some suggestion to solve
this problem.
Input file,
&cntrl
imin=1,maxcyc=50000,ncyc=25000,
cut=8.0,ntb=1,
ntc=2,ntf=2,
ntpr=100,
ntr=1, restraintmask=':1-159',
restraint_wt=10.0
/
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Received on Sat Jan 06 2018 - 13:30:02 PST
