AMBER: "The system has extended beyond" error message

From: Atsutoshi Okabe <>
Date: Thu, 18 May 2006 14:04:31 +0900

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,




 ntb=0, cut=100,

 ntf=2, ntc=2,

 ntt=1, tautp=0.5, temp0=298.0,



 dt=0.002, nstlim=250000,



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.




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Received on Sun May 21 2006 - 06:07:08 PDT
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