include 'COMMON.GEO'
include 'COMMON.LOCAL'
include 'COMMON.DERIV'
+ include 'COMMON.SCCOR'
dimension temp(6,maxres),xx(3),gg(3)
indmat(i,j)=((2*(nres-2)-i)*(i-1))/2+j-1
*
include 'COMMON.IOUNITS'
include 'COMMON.VAR'
include 'COMMON.CONTACTS'
+ include 'COMMON.SCCOR'
common /srutu/ icall
dimension ggg(6),cc(3),xx(3),ddc(3),ddx(3),x(maxvar),g(maxvar)
dimension grad_s(6,maxres)
include 'COMMON.MD'
include 'COMMON.LOCAL'
include 'COMMON.SPLITELE'
+ include 'COMMON.SCCOR'
common /srutu/ icall
dimension ggg(6),ggg1(6),cc(3),xx(3),ddc(3),ddx(3),x(maxvar),
& g(maxvar)
call geom_to_var(nvar,x)
if (.not.split_ene) then
call etotal(energia(0))
+c do i=1,nres
+c write (iout,*) "atu?", gloc_sc(1,i,icg),gloc(i,icg)
+c enddo
etot=energia(0)
call enerprint(energia(0))
call flush(iout)
write (iout,*) "enter cartgrad"
+c do i=1,nres
+c write (iout,*) gloc_sc(1,i,icg)
+c enddo
call flush(iout)
call cartgrad
write (iout,*) "exit cartgrad"
call zerograd
call etotal_short(energia(0))
call enerprint(energia(0))
+c do i=1,nres
+c write (iout,*) gloc_sc(1,i,icg)
+c enddo
call flush(iout)
write (iout,*) "enter cartgrad"
call flush(iout)
be=0.0D0
if (i.gt.2) then
if (i.le.nres) phi(i+1)=beta(i-2,i-1,i,i+1)
- if (itype(i).ne.10).and.(itype(i-1).ne.10) then
+ if ((itype(i).ne.10).and.(itype(i-1).ne.10)) then
tauangle(3,i+1)=beta(i+nres-1,i-1,i,i+nres)
endif
if (itype(i-1).ne.10) then