Did you use xleap to make ryou parm file ?
In that case, you cannot use M for bacbone definition as xleap doesn't
create this parameter (see in your parm if you have somewhere bla bla
...).
So you must change your criterion, or prepare your molecule with
prep/link/edit/parm ...
Stef
xin.hu_at_ndsu.nodak.edu wrote:
>
> Hello,
> I want to run the minimization with backbone restraint,
> the following
> is the input file I used, but I got an error that number
> of atoms in
> group is 0. I think the group definition must be wrong.
> Would you
> please tell me how to define the backbone group?
> The second question is that i also want to constrain the
> distance
> beween two atoms (using NMR?), I appreciate very much
> if
> someone teach me how to do that.
>
> the input file:
>
> minimization with restrained main chain
> &cntrl
> imin = 1,
> maxcyc = 500,
> ncyc = 250,
> ntpr = 10,
> ntr = 1,
> ntb = 0,
> igb = 2,
> cut = 12.0,
> &end
> Restrain the protein backbone atoms
> 5000.0
> FIND
> * * M *
> SEARCH
> RES 1 300
> END
> END
>
> (how to restrain the distance?)
>
> xin
--
*~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~*
Teletchea Stephane - CNRS UMR 8601
Lab. de chimie et biochimie pharmacologiques et toxicologiques
45 rue des Saints-Peres 75270 Paris cedex 06
tel : (33) - 1 42 86 20 86 - fax : (33) - 1 42 86 83 87
mel : steletch_at_biomedicale.univ-paris5.fr
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Received on Mon Oct 29 2001 - 00:39:21 PST
