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Merge pull request #763 from dmejiar/cons

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Periodicity in dihedrals constraints
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NWChem: Open Source High-Performance Computational Chemistry 2023-03-29 23:35:12 -07:00 • committed by GitHub
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1 changed files with 24 additions and 4 deletions
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28
src/cons/cons_springs.F
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@ -1012,7 +1012,7 @@ c
1004 FORMAT(T5,"i",4X,"j",4X,"k",4X,"l",T23,"Kphi",T31,"phi0",
> T39,"phi",T47,"Energy",T55,"f1",T62,"f2",T69"f3",T76,"f4",/,
> T5,76("_"))
1005 FORMAT( 4(1X,I4),3(1X,F7.3),1X,5(F7.3))
1005 FORMAT( 4(1X,I4),3(1X,F8.3),1X,5(F7.3))
1006 FORMAT( T53,4F7.3)
return
end
@ -1420,13 +1420,23 @@ c
double precision r4(3)
double precision phi
double precision energy
double precision diff
double precision pi
c
integer i
c
c calculate dihedral angle
c ------------------------
call cons_dihed(r1,r2,r3,r4,phi,"rads")
energy = 0.5d0*k*(phi-phi0)**2
pi = acos(-1d0)
diff = phi - phi0
if(diff.gt.pi) then
diff = diff - 2d0*pi
elseif(diff.lt.-pi) then
diff = diff + 2d0*pi
endif
energy = 0.5d0*k*diff**2
return
end
@ -1453,13 +1463,23 @@ c
c
integer i
double precision a
double precision diff
double precision pi
c
c calculate dihedral angle
c ------------------------
call cons_dihed(r1,r2,r3,r4,phi,"rads")
energy = 0.5d0*k*(phi-phi0)**2
pi = acos(-1d0)
diff = phi-phi0
if(diff.gt.pi) then
diff = diff - 2d0*pi
elseif(diff.lt.-pi) then
diff = diff + 2d0*pi
endif
energy = 0.5d0*k*diff**2
call cons_dihed_deriv(r1,r2,r3,r4,f1,f2,f3,f4,"rads")
a = k*(phi-phi0)
a = k*diff
do i=1,3
f1(i) = f1(i)*a
f2(i) = f2(i)*a