Dear Amber's users,
I want to simulate in no periodic boundary conditions with explicit water.
So I set ntb=0 in input file following this,
&cntrl
ntpr=200,ntwx=1000,ntave=1000,
ntb=0, cut=100,
ntf=2, ntc=2,
ntt=1, tautp=0.5, temp0=298.0,
nmropt=1,
nscm=500,
dt=0.002, nstlim=250000,
&end
But the following error message was output in the end of output file.
============================================================================
===
Frac coord min, max: -1.343330346869949E-004 0.702416488968708
The system has extended beyond
Does the last error message mean the water surrounding the solute molecule
splashed outside box ??
But I don't want to constraint water molecules for my MD.
How can I solve this problem ?
Please give me any suggestions.
Thank you.
Atsutoshi
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Received on Sun May 21 2006 - 06:07:08 PDT
