Dear AMBER users,
I would like to determine RESP charges with a multiple-conformation
charge-fitting scheme. First limitation is the 500-charge centre. Second,
is the format for reading charge restrains (two rows per atom in the
molecules).
The fitting works for up to seven molecules. When I include restrains for
the eigth molecule, I have to move to the next row, in order not to
violate the 80-column file limit.
Here are parts of my input for 7molecules and 8molecules:
RESP charge calculations
&cntrl
ioutopt=1,
qwt=0.01,
nmol=7,
ihfree=1
&end
1.0
Resp charges for org molecule
-1 25
1 -1
6 0
.
.
.
8 0
1 0
1 0.26400
1 2
1 -0.45800
1 5
7
1 1 2 1 3 1 4 1 5 1 6 1 7 1
7
1 2 2 2 3 2 4 2 5 2 6 2 7 2
7
1 3 2 3 3 3 4 3 5 3 6 3 7 3
For 8 molecules(which fails)
RESP charge calculations
&cntrl
ioutopt=1,
qwt=0.01,
nmol=8,
ihfree=1
&end
1.0
Resp charges for org molecule
-1 25
1 -1
6 0
.
.
.
8 0
1 0
1 0.26400
1 2
1 -0.45800
1 5
8
1 1 2 1 3 1 4 1 5 1 6 1 7 1
8 1
8
1 2 2 2 3 2 4 2 5 2 6 2 7 2
8 2
8
1 3 2 3 3 3 4 3 5 3 6 3 7 3
8 3
Would be glad to know how to make RESP read more than two rows per atoms.
Thanks
Austin-
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Received on Tue Apr 19 2005 - 04:53:00 PDT
