[Ifeffit] Too Many Atoms

rvv052 at mail.usask.ca rvv052 at mail.usask.ca
Thu Jun 30 19:23:26 CDT 2005

The problem that I have is that with 141 crystallographic sites for a DNA
molecule and a space group  p 4 2 2, I end up with 611 atoms after running
ATOMS. This gives me the error: Feff 6L.02 Fatal Error: Too many atoms in ATOMS
list. Maximum is   500. I tries decreasing the number of crystalographic sites
by removing hydrogen atoms, but then I got another error: Feff 6L.02
No atoms or overlap cards for unique pot 1 Cannot calculate potentials, etc.
Fatal Error: at RDINP. I tried increasing the Rmax as indicated, but this only
served to increase the number of atomes, leading me to the error given above. I
was hoping that someone could help me with this problem.

Remko van den Hurk

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