[gmx-users] anisotropic B

David van der Spoel spoel at xray.bmc.uu.se
Wed May 22 17:54:48 CEST 2002

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 
You can also pass a pdb file with input Uij, and the program will do a 

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
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://zorn.bmc.uu.se/~spoel

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