[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.
> 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.
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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