Dear AMBER sqm developers,
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
do i=1,qmmm_struct%nquant
m = qmmm_struct%iqmatoms(i)
m = (m-1)*3
forces(m+1) = qmmm_struct%dxyzqm(1,i)
forces(m+2) = qmmm_struct%dxyzqm(2,i)
forces(m+3) = qmmm_struct%dxyzqm(3,i)
enddo
if (qmmm_mpi%commqmmm_master .AND. qmmm_nml%verbosity > 3) then
!If verbosity level is greater than 3 we also print the force array
on the QM atoms
write (6,'("QMMM:")')
write (6,'("QMMM: Forces on QM atoms from SCF calculation")')
write (6,'("QMMM: Atm ",i6,": ",3f20.14)')
(j,qmmm_struct%dxyzqm(1,j), qmmm_struct%dxyzqm(2,j), &
qmmm_struct%dxyzqm(3,j), j=1,qmmm_struct%nquant_nlink)
if (qmmm_nml%verbosity > 4) then
!Also print info in KJ/mol
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.
regards,
Jinzhe
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Apr 07 2022 - 14:30:02 PDT
