AMBER Archive (2004)

Subject: AMBER: question on minimization

From: Venkata S Koppuravuri (kvsuneel_at_linus.bmb.wright.edu)
Date: Thu Aug 26 2004 - 10:41:48 CDT

Hi All,

I have done simulated annealing on a protein structure and have got the
required results.

Now when I try to minimize this final structure (i.e structure from
annealing) using the final rstrt file (from annealing) as my inpcrd
file for minimization, the simulation does not start. The output file
(min.out) is created and nothing is written to it.

Can someone tell me what the problem could be.

Below is the minimization input file

----------------------------

 &cntrl
        imin = 1,
        maxcyc = 5000, ncyc = 2000, ntmin = 2,
        scee = 1.2,
        nsnb = 25, cut = 8.0,
        ntpr = 100, ntwx = 100, ntwv = 100, ntwe = 100,
        lastist = 7500000, lastrst = 7500000,
 &end

END
---------------------------

-Thanks in advance.

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