AMBER Archive (2002)

Subject: E going up and down???

From: Jiyoung Heo (jyheo_at_wag.caltech.edu)
Date: Wed Aug 14 2002 - 16:13:44 CDT

Dear all,

Is it possible that the total energy is going up and down during
minimization?
I thought that it always should be going down.
However, I saw this in my simple gas-phase minimization. I do not know
what is wrong.
Here is my input file. There is nothing special.

 &cntrl

  ntx = 1, irest = 0, ntrx = 1, ntxo = 1,
  ntpr = 5, ntwx = 0, ntwv = 0, ntwe = 0,

  ntf = 1, ntb = 0, igb=2,
  cut = 999.0, nsnb = 5,

  ibelly = 0, ntr = 0,

  imin = 1,
  maxcyc = 50000,
  ncyc = 10,
  ntmin = 0, dx0 = 0.1, dxm = 0.5, drms = 0.0001,

  ntc = 1, tol = 0.0005,

 &end

Thanks!

-Jiyoung