[gmx-users] Re: B-factor?

David van der Spoel spoel at xray.bmc.uu.se
Tue May 21 20:19:44 CEST 2002

On Tue, 21 May 2002, Akos Gellert wrote:

> Dear Developers,
> I've started to use GROMACS for a month.
> My first 2 ns MD simulation is done.
> I want to obtain information about the B-factors.
> Question:
>           Can I create a bfact.dat file from a *.trr file?
>           If I can, how?
In the future, please ask such questions to the gmx-users mailing list. 

You can use g_rmsf to comput b factors.  Remember that crystallogrphic B 
factors are not very accurate.

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

More information about the gromacs.org_gmx-users mailing list