Dan,
are you sure that your input file is correct?
If I understand your input right you impose four constraints on your
system in addition to the total system charge constraint of -1:
1, 8 atoms (P,3xO,CH3)
2, 1 atom (P of the 1st group)
3, 1 atom (O of the 1st group)
4, 1 atom (O of the 1st group)
Was it not more straightforward to exclude the atoms P,O,O from the
first group and adapt the charge constraint?
Maybe there is also an issue with the input format:
The original resp program uses a fixed-format input, which is F10.5 for
the constraints, while your constraints have 6 figures after the decimal
dot - this might not be not a problem when using the py_resp.py script.
(I'm not completely sure about the format, since I only found the file
description here quickly:
https://upjv.q4md-forcefieldtools.org/RED/resp/)
Additionally, the original format seems to lack a third column for the
charge center definition, where in your case the number of the center
(1..64) is given. Maybe this confuses the program?
Good luck!
Anselm
Bioinformatik | NHR.FAU
Friedrich-Alexander-Universität Erlangen-Nürnberg (FAU)
Germany
Am 11.01.2022 um 20:59 schrieb Daniel Konstantinovsky:
> 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 Wed Jan 12 2022 - 02:30:02 PST
