[gmx-users] fitting

rams at poori.biochem.uiowa.edu rams at poori.biochem.uiowa.edu
Thu May 23 22:04:13 CEST 2002

I found a way to do it - just convert everything into a pdb file first.
I took my trr and converted it into pdb using trjconv and then used
trjconv with -s and -f -fit -o and i am back to work...

The quirks of programs - what would one do without these mailing lists...

Thanks all.


On Thu, 23 May 2002, David van der Spoel wrote:

> Hm,
> actually this should work. But meanwhile you can convert your pdb to a tpr
> and redo it. Maybe your pdb file has negative coordinates or something
> like that (which will be wrapped around the box).
> Groeten, David.
> ________________________________________________________________________
> Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
> Husargatan 3, Box 576,  	75123 Uppsala, Sweden
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> spoel at xray.bmc.uu.se	spoel at gromacs.org   http://zorn.bmc.uu.se/~spoel
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S. Ramaswamy
Department of Biochemistry.
University of Iowa.

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