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