[AMBER] Enquiry regarding MD run

From: bharat lakhani <lakhbharat.gmail.com>
Date: Sat, 2 Jan 2010 18:56:46 +0530

my min.in file is :
in vacuo minimization
  imin = 1,
  maxcyc = 500,
  ncyc = 200,
  ntb = 0,
  cut = 16
while running dynamincs my md1.in file is :Initial MD equilibration
  imin=0, irest=0,
  nstlim=2000,dt=0.001, ntc=1, ibelly=1,
  bellymask=:473-478,ntpr=20, ntwx=20,
  cut=16, ntb=0, igb=1,
  ntt=3, gamma_ln=1.0,
  tempi=0.0, temp0=300.0,
But have got error stating When igb>0, the moving part must be at the
    start of the molecule. This does not seem
    to be the case here.Revert please how to set the parameters...thanks in
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Received on Sat Jan 02 2010 - 05:30:03 PST
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