hello,
I am trying to do thr molecular modelling of organic molecules using Amber
6, but I am using the gaff.dat force field of Amber 7. Here are the
sequential listing of steps I have followed.
1. Creating a mitoxantrone (unit) structure using xleap.
2. Charge calculation, using pdb file of this unit, on Gamess
3. making of lib file for this unit using xleap
4. making of topology and coordinate file using saveamberparm
5. Run minimization on sander.
-----------------------------
Here is the input file that I have used.
&cntrl
imin=1, maxcyc=1000, ntpr=10,
igb=3, ntb=0, ntr=1,
&end
--------------------------------
I am getting the following error.( truncated output file )
.
.
.
OTHER DATA:
IFCAP = 0 NATCAP= 0 CUTCAP= 0.000
XCAP = 0.000 YCAP = 0.000 ZCAP = 0.000
VRAND= 0
NATOM = 60 NRES = 1
MAXCYC= 1000 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
LOADING THE CONSTRAINED ATOMS AS GROUPS
5. REFERENCE ATOM COORDINATES
mitox
----- READING GROUP 1; TITLE:
GROUP 1 HAS HARMONIC CONSTRAINTS 0.00000
rfree: End of file on unit 5
Please suggest some solution to my problem.
Thank you
Received on Mon Jun 24 2002 - 08:01:42 PDT
