Hi,
If I am not wrong your input is not appropiate for reading NMR-like
restraints. NTR=1 is for positional restaints and not for NMR-like
restraints. If you set NTR to 1, sander will try reading and refc file
that you normally specify with -ref flag when running sander (see
manual). ANd since you dont define a refc file, your minimization crashes...
For NMR-like restraints you should first have NMROPT set to 1 ... You
should check the manual ... for instance at page 199 you have a sander
sample input for simulated annealing using NMR-like restraints ... You
could adapt that input for a simple minimization ...
cheers
vlad
deepti nayar wrote:
> hi
>
> I am trying to minimize a dipeptide of phenylalanine-
> dehydrophenylalanine. but it shows the following error.
>
> [root.Bic11 exe]# sander -O -i min.in -o phe_delphe.min.out -c
> newdelphe.x -p delprmtop -r phe_delphe.min.x
>
> Unit 10 Error on OPEN: refc
>
>
> my min.in file is attacht here.
>
> i have specified the required torsions in RST file.
>
>
> kindly tell me where i am going wrong.
>
>
>
> thanks
> deepti
--
----------------------------------------------------------------------------
Dr. Vlad Cojocaru
EML Research gGmbH
Schloss-Wolfsbrunnenweg 33
69118 Heidelberg
Tel: ++49-6221-533266
Fax: ++49-6221-533298
e-mail:Vlad.Cojocaru[at]eml-r.villa-bosch.de
http://projects.villa-bosch.de/mcm/people/cojocaru/
----------------------------------------------------------------------------
EML Research gGmbH
Amtgericht Mannheim / HRB 337446
Managing Partner: Dr. h.c. Klaus Tschira
Scientific and Managing Director: Prof. Dr.-Ing. Andreas Reuter
http://www.eml-r.org
----------------------------------------------------------------------------
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Sun Apr 01 2007 - 06:07:24 PDT
