AMBER Archive (2003)

Subject: can not minimize

From: tang kwa (nongtangkwa_at_yahoo.com)
Date: Mon May 05 2003 - 06:57:42 CDT

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