On Tue, May 27, 2014, Guqin Shi wrote:
> >
> > There are 1568 atoms in my system (99 residues). Usually it stuck at one
> > rms forever. I did elongate steps for some frames. And it keeps
> > stucking.......
I've never seen this behavior. [It is still unclear to me what you mean by
the term "forever", but I'll assume(?) you mean some very large value. You
have about 5,000 degrees of freedom, so it make take much longer than 5,000
steps to achieve convergence.]
Could you provide a prmtop file and one frame
that is giving you problems (along with the nab code you are using)? I didn't
see anything in the code you provided that would make the forces and energy
incompatible (the usual cause of minimization failures), but maybe I missed
something.
...dac
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed May 28 2014 - 07:00:03 PDT
