Hallo there,
I have a problem using EDIT on AMBER 5.
If I use the following edit.in file I get the output below.Make a water
cap for a protein
I think I don't close the input in the right way. I also tried it with
one or none END.
Does anyone know how I can get edit running with my parameters ?
Here's my edit.in :
water-solute
0 0 0 0
XYZ
OMIT
XRAY
0 0 0 0
ABC
1 0
2 1.01 118.4 0.0 1 3
4 1.09 109.5 180.0 1 3
QUI
SOL
HW OW 4
0.41700 2.20 2.00
0 0 0 0
26.0 0.0 0.0 0.0
END
END
QUIT
Here's the output :
SOL:
************************************************
WATER MOLECULES WILL BE PLACED AROUND THE SOLUTE
************************************************
ANY WATER WITH AN OXYGEN DISTANCE LESS THAN 2.20 ANGSTROMS
FROM THE SOLUTE WILL BE DISCARDED
ANY WATER WITH A HYDROGEN DISTANCE LESS THAN 2.00 ANGSTROMS
FROM THE SOLUTE WILL BE DISCARDED
HYDROGEN CHARGE = 0.4170 OXYGEN CHARGE = -.8340
ATOM TYPE FOR HYDROGEN = HW AND FOR OXYGEN = OW
NUMBER OF 216WATER CUBES TO BE GENERATED = 4^3
WATER MOLECULES WILL NOT BE REORIENTED
ALL WATER MOLECULES GREATER THAN 26.00 ANGSTROMS
FROM THE SOLUTE WILL BE DISCARDED
There are 13824 water molecules initially considered
10595 WATER MOLECULES ARE SOLVATING THE SOLUTE
TOTAL CHARGE ON MOLECULE = 0.000
*** EXTRA NEWLINE OR UNKNOWN KEYWORD:
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Thu Oct 14 2004 - 12:53:00 PDT
