[gmx-users] anisotropic B

rams at poori.biochem.uiowa.edu rams at poori.biochem.uiowa.edu
Tue May 21 17:59:14 CEST 2002


i am trying to generate anisotropic B-factors from a 1ns run using g_rmsf.

 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 

I am using gromacs 3.1.3...

what am i doing wrong?



S. Ramaswamy
Department of Biochemistry.
University of Iowa.

More information about the gromacs.org_gmx-users mailing list