On Thu, Apr 07, 2022, Jinzhe Zeng wrote:
>
>In sqm module, I found the following codes:
>
>AmberTools/src/sqm/sqm.F90, line 416-440:
> !NOW PUT THE CALCULATED gradient (not force!) INTO THE SANDER FORCE ARRAY
...
> write (6,'("QMMM:")')
> write (6,'("QMMM: Forces on QM atoms from SCF calculation
>(KJ/mol)")')
> write (6,'("QMMM: Atm ",i6,": ",3f20.14)')
>(j,qmmm_struct%dxyzqm(1,j)*4.184d0, &
> qmmm_struct%dxyzqm(2,j)*4.184d0,
>qmmm_struct%dxyzqm(3,j)*4.184d0, &
> j=1,qmmm_struct%nquant_nlink)
> end if
> end if
>
>Here it's confusing to me that, in line 416, a comment indicates
>qmmm_struct%dxyzqm is the gradient but not force. However, in line 429, the
>output message calls the same variable "forces". I want to confirm whether
>it is gradients or forces.
You'll probably want to construct a simple example where you know the
correct sign to double check what is printed out.
...good luck....dac
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Received on Fri Apr 08 2022 - 07:00:02 PDT
