[gmx-users] Water molecule starting at atom 2640 can not be settled

[David van der Spoel]

On Wed, 21 Nov 2001, hugo verli wrote:

>I am a new GROMACS user. I am trying to make a 1ns protein simulation in a water
>box. I received the following message:
>
>t = 85.140 ps: Water molecule starting at atom 2640 can not be settled.
>Check for bad contacts and/or reduce the timestep.Fatal error:
>t = 85.140 ps: Water molecule starting at atom 2640 can not be settled.
>Check for bad contacts and/or reduce the timestep.
>
>I am using a timestep of 2 fs, and the error occurred too with a timestep of
>1fs.
Have you tried looking at the pdb files? Where is the water? Is there a
bad contact?

Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576,  	75123 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://zorn.bmc.uu.se/~spoel
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