fail=.true.
ii=0
do while (fail .and. ii .le. maxsi)
- call gen_side(itype(i,1),theta(i+1),alph(i),omeg(i),fail)
+ call gen_side(itype(i,1),theta(i+1),alph(i),omeg(i),fail,molnum(i))
ii = ii+1
enddo
endif
weights(41)=wcatcat
weights(42)=wcatprot
weights(46)=wscbase
- weights(47)=wscpho
- weights(48)=wpeppho
+ weights(47)=wpepbase
+ weights(48)=wscpho
+ weights(49)=wpeppho
if(me.eq.king.or..not.out1file) &
write (iout,10) wsc,wscp,welec,wvdwpp,wbond,wang,wscloc,wtor,&
nsi=0
fail=.true.
do while (fail.and.nsi.le.maxsi)
- call gen_side(iti,theta(i+1),alph(i),omeg(i),fail)
+ call gen_side(iti,theta(i+1),alph(i),omeg(i),fail,molnum(i))
nsi=nsi+1
enddo
if(fail) write(iout,*)'Adding sidechain failed for res ',&
do i=1,nres_molec(molec)
itmp=itmp+1
istype(itmp)=sugarcode(sequence(i,molec)(1:1),i)
- itype(itmp,molec)=rescode(i,sequence(i,molec)(2:2),iscode,molec)
+ sequence(i,molec)=sequence(i,molec)(1:2)
+ itype(itmp,molec)=rescode(i,sequence(i,molec),iscode,molec)
enddo
endif
endif
if(.not.allocated(vbld_inv)) allocate(vbld_inv(2*nres))
do i=2,nres
+ if (molnum(i).eq.1) then
vbld(i)=vbl
vbld_inv(i)=vblinv
+
+ else
+ vbld(i)=7.0
+ vbld_inv(i)=1.0/7.0
+ endif
enddo
do i=2,nres-1
+ if (molnum(i).eq.1) then
! print *, "molnum",molnum(i),itype(i,molnum(i)),nres,i
vbld(i+nres)=dsc(iabs(itype(i,molnum(i))))
vbld_inv(i+nres)=dsc_inv(iabs(itype(i,molnum(i))))
+ else
+ vbld(i+nres)=vbldsc0_nucl(1,iabs(itype(i,molnum(i))))
+ vbld_inv(i+nres)=1.0/vbldsc0_nucl(1,iabs(itype(i,molnum(i))))
+ endif
! write (iout,*) "i",i," itype",itype(i,1),
! & " dsc",dsc(itype(i,1))," vbld",vbld(i),vbld(i+nres)
enddo