[gmx-users] anisotropic B

[rams at poori.biochem.uiowa.edu]

Hi DAvid,

It does not work.  I tried inputing a pdb file and what I get are not CC 
either.. Seems that something is not working.  I can send you the data...

Summary - does not produce anisotropic B-factors; does not produce 
co-relations.

Thanks.

Rams.


On Wed, 22 May 2002, David van der Spoel wrote:

> On Tue, 21 May 2002 rams at poori.biochem.uiowa.edu wrote:
> 
> > g_rmsf -aniso -f 1ns_nr.trr -s 1ns_nr.tpr -oq aniso.pdb 
> >
> >I get isotropic B's - no ANISOU card in the output pdb file.
> >More surprisingly the iso-B's are different than when I dont use the aniso 
> >card.
> You can also pass a pdb file with input Uij, and the program will do a 
> correlation. 
> 
> Otherwise there could be an error in the program. I typed it in from Jan 
> Drenth I  think... 
> 
> 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
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-- 
S. Ramaswamy
Department of Biochemistry.
University of Iowa.