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Add condition for new torsion potential #793

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Apr 5, 2023
Merged

Add condition for new torsion potential #793

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4 changes: 2 additions & 2 deletions src/gfnff/gfnff_ini.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -1912,12 +1912,12 @@ subroutine specialTorsList(nst, mol, topo, sTorsList)
! at this point we know that i and nbi are carbons bonded through triple bond
! check C2 and C3
do k=1, 2 ! C2 is other nb of Ci
if (topo%nb(k,i).ne.nbi) then
if (topo%nb(k,i).ne.nbi.and.mol%at(topo%nb(k,i)).eq.6) then
jj=topo%nb(k,i)
endif
enddo
do k=1, 2 ! C3 is other nb of Cnbi
if (topo%nb(k,nbi).ne.i) then
if (topo%nb(k,nbi).ne.i.and.mol%at(topo%nb(k,nbi)).eq.6) then
kk=topo%nb(k,nbi)
endif
enddo
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