write (iout,*) "vcm right after adjustment:"
write (iout,*) (vcm(j),j=1,3)
endif
- if (.not.rest) then
+ if ((.not.rest).and.(indpdb.eq.0)) then
call chainbuild
if(iranconf.ne.0) then
if (overlapsc) then
!el allocate(icont(2,12*nres),isec(nres,4),nsec(nres))
- if(.not.dccart) call chainbuild
+ if(.not.dccart) call chainbuild_cart
if(.not.allocated(hfrag)) allocate(hfrag(2,nres/3)) !(2,maxres/3)
!d call write_pdb(99,'sec structure',0d0)
ncont=0
real(kind=8),dimension(3) :: xpi,xpj
integer :: i,k,j,i1,j1,nbeta,nstrand,ii1,jj1,ij,iii1,jjj1,&
nhelix
- call chainbuild
+ call chainbuild_cart
!d call write_pdb(99,'sec structure',0d0)
ncont=0
nbfrag=0
nres2=2*nres
! Set lprn=.true. for debugging
lprn = .false.
+ print *,"I ENTER CHAINBUILD"
!
! Define the origin and orientation of the coordinate system and locate the
! first three CA's and SC(2).
character*(*) :: tytul
character(len=1),dimension(10) :: chainid= (/'A','B','C','D','E','F','G','H','I','J'/)
integer,dimension(nres) :: ica !(maxres)
-
+ integer iti1
!el local variables
integer :: j,iti,itj,itk,itl,i,iatom,ichain,ires,iunit
real(kind=8) :: etot
ires=0
do i=nnt,nct
iti=itype(i)
+ iti1=itype(i+1)
+ if ((iti.eq.ntyp1).and.(iti1.eq.ntyp1)) cycle
if (iti.eq.ntyp1) then
ichain=ichain+1
- ires=0
+! ires=0
write (iunit,'(a)') 'TER'
else
ires=ires+1
enddo
else
call sccenter(ires,iii,sccor)
+! iii=0
endif
iii=0
endif
! write (iout,*) "Calculating sidechain center iii",iii
if (unres_pdb) then
do j=1,3
- dc(j,ires+nres)=sccor(j,iii)
+ dc(j,ires+ishift1-ishift-1)=sccor(j,iii)
enddo
else
call sccenter(ires_old,iii,sccor)
#ifdef MPI
include "mpif.h"
#endif
+ print *,'Start MD'
call alloc_MD_arrays
- if (me.eq.king .or. .not. out1file) &
- write (iout,*) "Calling chainbuild"
- call chainbuild
+! if (me.eq.king .or. .not. out1file) &
+! write (iout,*) "Calling chainbuild"
+! call chainbuild
call MD
return
end subroutine exec_MD
call alloc_MD_arrays
call alloc_MREMD_arrays
- if (me.eq.king .or. .not. out1file) &
- write (iout,*) "Calling chainbuild"
- call chainbuild
+! if (me.eq.king .or. .not. out1file) &
+! write (iout,*) "Calling chainbuild"
+! call chainbuild
if (me.eq.king .or. .not. out1file) &
write (iout,*) "Calling REMD"
if (remd_mlist) then