Hi Amber,
I am trying to use RESP to fit charges to a small molecule residue. The ESP
charges from the Gaussian optimization look reasonable when I visualize
them in GaussView. If I don't constrain the charges the RESP produces fine
output. However, when I add a constraint to a group of atoms, some charges
suddenly become huge (e.g. ~-4 for a carbon!). I found out about this
because my minimization blew up. I need to have that group constraint but I
also need a way to get reasonable charges. What should I do? My RESP step 1
input file is below.
Thank you!
Dan
----------
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 1
8 0 2
6 0 3
6 0 4
6 0 5
6 0 6
6 0 7
6 0 8
6 0 9
6 0 10
6 0 11
6 0 12
6 0 13
6 0 14
6 0 15
6 0 16
6 0 17
6 0 18
6 0 19
1 0 20
1 0 21
1 0 22
1 0 23
1 0 24
1 0 25
1 0 26
1 0 27
1 0 28
1 0 29
1 0 30
1 0 31
1 0 32
1 0 33
1 0 34
1 0 35
1 0 36
1 0 37
1 0 38
1 0 39
1 0 40
1 0 41
1 0 42
1 0 43
1 0 44
1 0 45
1 0 46
1 0 47
1 0 48
1 0 49
1 0 50
1 0 51
1 0 52
1 0 53
1 0 54
1 0 55
1 0 56
15 0 57
8 0 58
8 0 59
8 0 60
6 0 61
1 0 62
1 0 63
1 0 64
8 -1.692098
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
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Received on Tue Jan 11 2022 - 12:30:23 PST
