Re: [AMBER] Reg: error in equilibration

From: David A Case <>
Date: Mon, 8 Oct 2012 08:47:49 -0400

On Mon, Oct 08, 2012, subramanian boopathi wrote:
> vlimit exceeded for step 0 ; vmax = 21.418773248431375 vlimit exceeded
> for step 1 ; vmax = 199.71320365782418

There is something wrong with your initial coordinates. Did you do an energy
minimization first? If that doesn't help, try a short run with ntpr=1,
ntwx=1, nstlim=10, and look carefully at the structures you are getting.
Also, use a shorter time step (dt=0.001) for initial heating (although I doubt
that will help much here.) Make sure the total potential energy at the
beginning of the MD matches that from the energy minimization step.


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Received on Mon Oct 08 2012 - 06:00:09 PDT
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