hi amber users
I am minimizing a dipeptide containing phe-dehydrophe. when i dont
give nmropt=1 in the min.in file, it runs but whn i add nmropt=1 to my
min.in file, it gives the following error in the output file
I am not very clear wit all the parameters here. I have to carry out
minimization first and then simulation in which few atoms are
restrained. In pg 199 of amber9, there is given a script, but i xcant
make out the command to run it as i have to do the minimization first.
I am attaching my min.in filw which is giving errors.
please help me as I am new to this thing. Any sugguestions are welcome
thanks
deepti
Begin reading energy term weight changes/NMR restraints
WEIGHT CHANGES:
ERROR: No "wt" namelist with TYPE=END found
On 3/29/07, deepti nayar <deepti.icgeb.gmail.com> wrote:
> thank you for replying Dr.Cojocaru
>
> I will send you the complete details soon.
>
> On 3/29/07, Vlad Cojocaru <Vlad.Cojocaru.eml-r.villa-bosch.de> wrote:
> > Dear Nayar,
> >
> > I am afraid nobody will be able to answer your question because your
> > message doesnt contain any details. For instance you could provide the 2
> > inputs, samples of the 2 outputs so that people may understand what is
> > actually going on.
> >
> > Reading and answering your last email, my guess is that you made another
> > input mistake, but I cannot say anything till you provide us with more
> > specific info about your runs ..
> >
> > cheers
> > vlad
> >
> >
> > deepti nayar wrote:
> >
> > > I hav run energy minimization of a dipeptide in 2 ways
> > >
> > > In the first attempt, i have run minimization of the complete
> > > structure and in the 2nd attempt I have fixed a few atoms and then run
> > > minimization. As far as i think, i should get some difference in the
> > > energies of the two runs but what i am getting is exactly the same.
> > >
> > > please guide me.
> > >
> > > thanks
> > > deepti
> > > -----------------------------------------------------------------------
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> > --
> >
> ----------------------------------------------------------------------------
> > 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 - 06:07:36 PDT
