indb(n,5),indb(n,4),indb(n,7),indb(n,8),indb(n,9),&
chacc,iaccn,difmin,denep
else
- write(iout,'(i3,a3,i4,i5,a6,1pe12.4,a4,i3,i4,3i5,a5,0pf4.1,&
- a5,f3.0,1x,a1,i4,0pf8.1,0pf8.1)') &
+ write(iout,'(i3,a3,i4,i5,a6,1pe12.4,a4,i3,i4,3i5,a5,0pf4.1,a5,f3.0,1x,a1,i4,0pf8.1,0pf8.1)') &
indb(n,2),' e ',indb(n,3),indb(n,1),' etot ',etot(n),' mv ',&
indb(n,5),indb(n,4),indb(n,7),indb(n,8),indb(n,9),&
' rms ',rmsn(n),' %NC ',pncn(n)*100,&
! Groups the ALPHAs and the BETAs
do k=1,numch
do j=2,nres-1
- if(itype(j).ne.10) then
+ if(itype(j,1).ne.10) then
indg=indg+1
ngroup(indg)=2
do i=1,ngroup(indg)
use geometry, only: dist
include 'mpif.h'
+! use random, only: iran_num,ran_number
! implicit real*8 (a-h,o-z)
! include 'DIMENSIONS'
! include 'COMMON.IOUNITS'
#endif
endif
do j=jstart,jend
- if (itype(j).eq.10) then
+ if (itype(j,1).eq.10) then
iang=2
else
iang=4
enddo
if (ishift.gt.0) then
do j=0,ishift-1
- if (itype(jend+j).eq.10) then
+ if (itype(jend+j,1).eq.10) then
iang=2
else
iang=4
enddo
else
do j=0,-ishift-1
- if (itype(jstart+j).eq.10) then
+ if (itype(jstart+j,1).eq.10) then
iang=2
else
iang=4
! enddo
! call intout
do j=jstart,jend
- if (itype(j).eq.10) then
+ if (itype(j,1).eq.10) then
iang=2
else
iang=4
endif
nft00_c=nft
nft0i=nft
+
!cccccccccccccccccccccccccccccccccccccc
do while (.not. finished)
!cccccccccccccccccccccccccccccccccccccc