Torsion dynamics

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


Lutz Ehrlich wrote:
(snip)
> 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
(snip)
> 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
script
should be reporting an error since MAXLEN is not a recognized word in
the
dynamics-torsion-statement.
The following works fine for me with a 206 residue protein. 

 dynamics torsion
         topology
         maxlen = 5000
         ...

Cheers,

-- 
 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
 
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 unless stated otherwise, everything in the above message is personal opinion
 and nothing in it is an official statement of molecular simulations inc.



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