AMBER Archive (2005)

Subject: AMBER: RESP charges - multiple conformations

From: Austin B. Yongye (ayongye_at_sunchem.chem.uga.edu)
Date: Mon Apr 18 2005 - 21:54:20 CDT


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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