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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Received on Tue Mar 29 2005 - 05:53:00 PST
