Hello Amber!
I am trying to do RESP charge fitting for an alkyl-modified phosphate. My
input file is below. The fitting runs fine, but does not incorporate my
desired charge constraint (the last eight atoms' charges must be equal to
-1.0). I looked at example files and see no meaningful difference, so I am
stuck. Please help!
Best,
Dan
-----------------------------------------------------
My input file:
Resp charges for organic molecule
&cntrl
nmol = 1,
ihfree = 1,
ioutopt = 1,
qwt = 0.00050,
&end
1.0
Resp charges for organic molecule
-1 64
6 0
8 0
6 0
6 0
6 0
6 0
6 0
6 0
6 0
6 0
6 0
6 0
6 0
6 0
6 0
6 0
6 0
6 0
6 0
1 0
1 0
1 0
1 0
1 0
1 0
1 0
1 0
1 0
1 0
1 0
1 0
1 0
1 0
1 0
1 0
1 0
1 0
1 0
1 0
1 0
1 0
1 0
1 0
1 0
1 0
1 0
1 0
1 0
1 0
1 0
1 0
1 0
1 0
1 0
1 0
1 0
15 0
8 0
8 0
8 0
6 0
1 0
1 0
1 0
8 -1.0
1 57 1 58 1 59 1 60 1 61 1 62 1
63 1 64
1 1.165900
1 57
1 -0.776100
1 58
1 -0.776100
1 59
1 -0.495400
1 60
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Received on Fri Jan 07 2022 - 10:00:02 PST
