thank you. I will look into it and get back to you.
On 3/29/07, Vlad Cojocaru <Vlad.Cojocaru.eml-r.villa-bosch.de> wrote:
> 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/
>
> ----------------------------------------------------------------------------
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Received on Sun Apr 01 2007 - 06:07:24 PDT
