AMBER Archive (2005)

Subject: AMBER: vlimit exceeded in thermalization

From: Holly Freedman (holly_at_mercury.hec.utah.edu)
Date: Mon Mar 28 2005 - 22:16:12 CST

hello AMBER help,

I am running a simulation of acetic acid in water, and I am starting
with a thermalization run, where the temperature is slowly raised from 1
to 298K. However the system seems to be reaching unreasonably high
temperatures and exploding, i.e. vlimit is exceeded. There are 755
water molecules surrounding the acetic acid solute. Here is my input file:
 
&cntrl
  imin = 0,
  ntx = 1, irest = 0, ibelly = 1,
  ntpr = 100, ntwr = 100, ntwx = 100, ntwe = 100,
  ntt=1, temp0=298.0, tautp=2.0,
  ntc=2, ntf=2, tol=0.000001, nstlim=25000,
 &end
Relaxing region
 RES 2 756
END
END

Could someone suggest what I might try changing?

I would really appreciate any help on this.

--Holly Freedman
    University of Utah

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