AMBER Archive (2006)

Subject: AMBER: heating system

From: snoze pa (snoze.pa_at_gmail.com)
Date: Tue Mar 21 2006 - 15:58:25 CST

Hi, I am trying to heat my system from 0 to 100. my minimixation steps
are working fine as shown in fig1 but the heating is distorting the
water box though protein remains stable. Anything wrong with my
simulation steps. Here is the script i am trying

  imin = 0,
  irest = 0,
  ntx = 1, ntb = 1, cut = 10,
  ibelly = 0, ntr = 1, ntc = 2, ntf = 2, tol = 0.00001,
  ntt = 3, tempi = 0.0, temp0 = 100.0, tautp = 1.0,
  scnb = 2.0, dielc = 1, scee = 1.2,
  gamma_ln = 1.0, pres0 = 1.0,
  nstlim = 100000, dt = 0.002,
  ntwe = 500, ntwx = 500, ntwv = 500, ntpr = 500,
  RESTRAINT_WT = 1.0,

thanks in advance
snoze.



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