RE: AMBER: vlimit exceeded for the step

From: Ross Walker <ross.rosswalker.co.uk>
Date: Fri, 10 Aug 2007 13:04:10 -0700

  cut = 7.0,

This is too small. NEVER set cut < 8.0. If you system won't run with cut >=
8.0 then your system is no good, build a better one.
 
  ntt = 2,
 
Do you really want an Andersen thermostat? You likely want to be using ntt=1
or ntt=3 here. Likely ntt=3 to do the initial equilibration and then switch
to ntt=1 with a reasonably long relaxation time (tautp=10.0 or so).

  ntp = 2,
 
Do you REALLY want anisotropic pressure scaling? I doubt it... Note the
manual states "...it is generally not appropriate for solutes dissolved in
water."
 
  taup = 1.0
 

This is potentially too short a pressure relaxation time - you may need to
raise this to maybe 2.0 or more.




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Received on Sun Aug 12 2007 - 06:07:54 PDT
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