return
end
-c----------------------------------------------------------------------------
-
-#ifdef WHAM
- subroutine read_ssHist
- implicit none
-
-c Includes
- include 'DIMENSIONS'
- include "DIMENSIONS.FREE"
- include 'COMMON.FREE'
-
-c Local variables
- integer i,j
- character*80 controlcard
-
- do i=1,dyn_nssHist
- call card_concat(controlcard,.true.)
- read(controlcard,*)
- & dyn_ssHist(i,0),(dyn_ssHist(i,j),j=1,2*dyn_ssHist(i,0))
- enddo
-
- return
- end
-#endif
-c----------------------------------------------------------------------------
-
-
-C-----------------------------------------------------------------------------
-C-----------------------------------------------------------------------------
-C-----------------------------------------------------------------------------
-C-----------------------------------------------------------------------------
C-----------------------------------------------------------------------------
C-----------------------------------------------------------------------------
C-----------------------------------------------------------------------------
double precision ssA,ssB,ssC,ssXs
double precision ssxm,ljxm,ssm,ljm
double precision d_ssxm(1:3),d_ljxm(1:3),d_ssm(1:3),d_ljm(1:3)
+ eij=0.0
if (dtriss.eq.0) return
i=resi
j=resj
C Energy function is E=d/(a*(x-y)**2+b*(x+y)**2+c) where x is first
C distance y is second distance the a,b,c,d are parameters derived for
C this problem d parameter was set as a penalty currenlty set to 1.
+ if ((iabs(j-i).eq.1).or.(iabs(i-k).eq.1)) then
+ eij1=0.0d0
+ else
eij1=dtriss/(atriss*(rij-rik)**2+btriss*(rij+rik)**2+ctriss)
+ endif
C second case jth atom is center
+ if ((iabs(j-i).eq.1).or.(iabs(j-k).eq.1)) then
+ eij2=0.0d0
+ else
eij2=dtriss/(atriss*(rij-rjk)**2+btriss*(rij+rjk)**2+ctriss)
+ endif
C the third case kth atom is the center
+ if ((iabs(i-k).eq.1).or.(iabs(j-k).eq.1)) then
+ eij3=0.0d0
+ else
eij3=dtriss/(atriss*(rik-rjk)**2+btriss*(rik+rjk)**2+ctriss)
+ endif
C eij2=0.0
C eij3=0.0
C eij1=0.0