AMBER Archive (2004)

Subject: AMBER: Troubles in the NTP simulation: "vlimit exceeded".

From: Ülo Lille (lille_at_hermes.chem.ut.ee)
Date: Tue May 04 2004 - 05:16:24 CDT

Dear AMBER users,

In our attemps to carry out NTP simulations of organic molecule
consisting of about one thousand atoms, we meet steadily a trouble:
"vimit exceeded".
We add our controll parameters

# Control section
 &cntrl
  ntwx = 500, ntpr = 500,
  ntt = 0, temp0 = 300.0, tempi = 300, tautp = 0.1,
  scnb = 2.0, scee = 1.2, dielc = 1, cut = 12.0,
  ntb = 2, ntc = 1, ntf = 1, pres0=100,
  nstlim = 51000, dt = 0.0020,
  ntp = 1,
  ibelly = 0, ntr = 0,
  imin = 0, irest = 0, ntx = 1, nmropt = 1,
 &end

 &ewald
  skinnb = 2.0,
  nbflag = 1,
 &end

 &weight
  type = 'TEMP0', istep1 = 1, istep2 = 500, value1 = 0.0, value2 =
300.0,
 &end

 &weight
  type = 'TEMP0', istep1 = 501, istep2 = 50500, value1 = 300.0, value2 =
300.0,
 &end

 &weight
  type = 'TEMP0', istep1 = 50501, istep2 = 51000, value1 = 300.0, value2
= 0.0,
 &end

 &wt
  type='END'
 &end
 &rst IAT(1) = 0 &end
END

Sincerely,
Ãœlo
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