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
Received on Fri Oct 26 2001 - 21:10:19 PDT
