subroutine EconstrQ
c MD with umbrella_sampling using Wolyne's distance measure as a constraint
- implicit real*8 (a-h,o-z)
+ implicit none
include 'DIMENSIONS'
#ifdef MPI
include 'mpif.h'
#endif
include 'COMMON.CONTROL'
include 'COMMON.VAR'
- include 'COMMON.MD'
+c include 'COMMON.MD'
+ include 'COMMON.QRESTR'
#ifndef LANG0
include 'COMMON.LANGEVIN'
#else
+#ifdef FIVEDIAG
+ include 'COMMON.LANGEVIN.lang0.5diag'
+#else
include 'COMMON.LANGEVIN.lang0'
#endif
+#endif
include 'COMMON.CHAIN'
include 'COMMON.DERIV'
include 'COMMON.GEO'
& duconst(3,0:MAXRES),duxconst(3,0:MAXRES)
integer kstart,kend,lstart,lend,idummy
double precision delta /1.0d-7/
+ integer i,ii,j,k
+ double precision qwolynes,harmonic,harmonicprim
+ double precision ePMF,ePMF_q
do i=0,nres
do j=1,3
duconst(j,i)=0.0d0
write(iout,'(i5,3e15.5)') ii,(dxqwol(j,ii),j=1,3)
enddo
#endif
-c Calculating numerical gradients of dU/dQi and dQi/dxi
-c call qwol_num(ifrag(1,i,iset),ifrag(2,i,iset),.true.
-c & ,idummy,idummy)
c The gradients of Uconst in Cs
do ii=0,nres
do j=1,3
c do ii=1,nres
c write(iout,'(i5,3e15.5)') ii,(dxqwol(j,ii),j=1,3)
c enddo
-c Calculating numerical gradients
-c call qwol_num(kstart,kend,.false.
-c & ,lstart,lend)
c The gradients of Uconst in Cs
do ii=0,nres
do j=1,3
write(iout,'(i5,3e15.5)') ii,(duxconst(j,ii),j=1,3)
enddo
#endif
-c Calculating numerical gradients of dUconst/ddc and dUconst/ddx
-c call dEconstrQ_num
return
end