Re: [AMBER] RESP doesn't incorporate charge constraint

From: Matthew Guberman-Pfeffer <matthew.guberman-pfeffer.uconn.edu>
Date: Fri, 7 Jan 2022 13:42:28 -0500

Hi Dan,

Do you mean that the sum of the charges for the indicated atoms in the constraint is not -1.0?
Perhaps it’s a formatting issue. The string of molecule and atom IDs should be in 16I5 Fortran format (https://upjv.q4md-forcefieldtools.org/RED/resp/ <https://upjv.q4md-forcefieldtools.org/RED/resp/>).
In what you pasted (e.g. "1 57 "), the atom IDs seem to have 6 characters counting from the 5 and all the spaces to the next “1”).

Best,
Matthew

> On Jan 7, 2022, at 12:54 PM, Daniel Konstantinovsky <daniel.konstantinovsky.yale.edu> wrote:
>
> *Message sent from a system outside of UConn.*
>
>
> 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 - 11:00:02 PST