IUBio GIL .. BIOSCI/Bionet News .. Biosequences .. Software .. FTP

Torsion dynamics

Ajay Kumar Royyuru akr at msi.com
Mon Nov 10 12:58:57 EST 1997

Lutz Ehrlich wrote:
> read in (segid  's042') and I want keep only the Phi/Psi for the
> dynamics. My idea is to fix all torsions first, then free Phi/Psi
> explicitly.
> ============================== tors.xplor
> ! read in two segments (segid 'a000','s042') before
> ! fix all torsions first, then iterate over all Psi angles and free them explicitly
> dynamics torsion
>         maxlen = 5000
>         topology
> XPLOR terminates with the following:
> ============================== XPLOR's last words
>  -------------------------- Torsion Topology ----------------------------------
>    WARNING: A chain is too long. 
>             Please increase MAXLEN and re-run.

MAXLEN is specified in the torsion-topology-statement. In fact, your
should be reporting an error since MAXLEN is not a recognized word in
The following works fine for me with a 206 residue protein. 

 dynamics torsion
         maxlen = 5000


 Ajay Kumar Royyuru, PhD       Tel +1 (619) 546 5566  
 Molecular Simulations, Inc.   Fax +1 (619) 458 0136  
 9685 Scranton Road            http://www.msi.com     
 San Diego, CA 92121-3752      mailto:akr at msi.com
 unless stated otherwise, everything in the above message is personal opinion
 and nothing in it is an official statement of molecular simulations inc.

More information about the X-plor mailing list

Send comments to us at archive@iubioarchive.bio.net