[gmx-developers] insertion-deletion

[Jason DeJoannis]

Dear All,

Consider a lennard-jones fluid. I want to perform insertions
and deletions provided

            1 < n < n0

where n  is the number of atoms
      n0 is the number of atoms in the starting config


All I do is change top->atoms.nr and all the other measures of
the number of atoms (i.e. inside mdatoms,top->atoms,top->blocks,nsb).
Directly afterwards a new neighbor search is performed.

Unfortunately after a dozen or so steps, one or more of the forces
becomes "nan". Right now I am running in serial mode with 10 atoms to
keep things simple.

Any idea what is killing my forces?

---
Jason de Joannis, Ph.D.
Chemistry Department, Emory University
1515 Pierce Dr. NE, Atlanta, GA 30322
Phone: (404) 712-2983
Email: jdejoan at emory.edu
http://userwww.service.emory.edu/~jdejoan