AMBER: MD simulation error

From: Lili Peng <>
Date: Tue, 24 Jul 2007 16:53:59 -0700

Dear all,

I am getting the following error for my MD simulation:

      Coordinate resetting (SHAKE) cannot be accomplished, deviation
is too large

      NITER, NIT, LL, I and J are : 0 1 7 16 28
      Note: This is usually a symptom of some deeper
      problem with the energetics of the system.

My input file is the following:

310K constant temp MD
  imin=0, ntb=1,
  cut=8.0, ntc=3, ntf=3,
  tempi=310.0, temp0=310.0,
  ntt=3, gamma_ln=50,
  nstlim=10000, dt=0.005,
  ntpr=1, ntwx=1,

Does anyone have any idea why this occurs? Does it have anything to do with
the timestep?

Thank you for your time,

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Received on Wed Jul 25 2007 - 06:07:42 PDT
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