AMBER Archive (1999)

Subject: Re: link

From: ross_at_cgl.ucsf.EDU
Date: Wed Nov 03 1999 - 14:14:44 CST

        The "if" statement that is causing this is:
        
              if (nat .gt. 150 .or. nbond .gt. 300 .or. ntheta .gt. 350 .or.
             + nphi .gt. 400 .or. next .gt. 600 .or. ic .gt. 400) goto 1000
        
        so check your prep output for the values of each of these.
        
And if you want to change the code to handle your
big residue (vs. breaking it up if this is possible),
be sure to look for arrays that are hard-dimensioned
according to the limits in the 'if' statement above.

I would suggest using leap instead; here's what it might look like:

% tleap
> loadamberprep mymolecule.in
> x = loadpdb wholesystem.pdb
> saveamberparm x x.top x.crd
> quit
%

Bill Ross