Dear all,
I have a question about the minimization. I would like
to check the frcmod file. So I will compare the
minimized structure from AMBER with Gaussian. However
I could not minimize the molecule. This is my input
file:
&cntrl
imin = 1, maxcyc = 500, ntpr = 25,
igb = 1, ntb = 0, cut = 10.0,
&end
the out showed that
NATOM = 64 NRES = 1
MAXCYC= 500 NCYC = 10 NTMIN = 1 DX0
= 0.010000
DXM = 0.50000 DRMS = 0.00010
Water definition for fast triangulated model:
Resname = WAT ; Oxygen_name = O ; Hyd1_name =
H1 ; Hyd2_name = H2
Using modified Bondi radii and Tinker screening
parameters
Unable to find bonded partner for atom 19
I will appreciate it if anybody can figure out this
problem.
One more question, is it possible to minimize without
IGB(IGB=0)?
Thank you in advance,
TK
__________________________________
Do you Yahoo!?
The New Yahoo! Search - Faster. Easier. Bingo.
http://search.yahoo.com
Received on Mon May 05 2003 - 13:53:02 PDT
