[gmx-users] Non equilibrium MD

David van der Spoel spoel at xray.bmc.uu.se
Wed Jan 9 10:19:23 CET 2002

On Tue, 8 Jan 2002, Satyan Sharma wrote:

>0, will finish at Sat Jan 12 12:46:51 2002Wrote pdb
>files with previous
>and current coordinates
>Fatal error: 
>t = 0.598 ps: Water molecule starting at atom 18819
>can not be settled.
Is this a frozen water or a free one?
May you should couple the freeze group to T = 0K. I'm working on a simple
way not to T-couple specific groups at all.
Otherwise I see nothing obviously wrong...
P coupling was off right? You also should make center-of-mass groups
specific for the forzen and non-frozen bit.

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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