call reada(weightcard,'WTURN6',wturn6,1.0D0)
call reada(weightcard,'WSCCOR',wsccor,1.0D0)
call reada(weightcard,'WSTRAIN',wstrain,1.0D0)
- call reada(weightcard,'WVDWPP_NUCL',wvdwpp_nucl,1.0D0)
- call reada(weightcard,'WELPP',welpp,1.0d0)
- call reada(weightcard,'WVDWPSB',wvdwpsb,1.0d0)
- call reada(weightcard,'WELPSB',welpsb,1.0D0)
- call reada(weightcard,'WVDWSB',wvdwsb,1.0d0)
- call reada(weightcard,'WELSB',welsb,1.0D0)
- call reada(weightcard,'WBOND_NUCL',wbond_nucl,1.0D0)
- call reada(weightcard,'WANG_NUCL',wang_nucl,1.0D0)
- call reada(weightcard,'WSBLOC',wsbloc,1.0D0)
- call reada(weightcard,'WTOR_NUCL',wtor_nucl,1.0D0)
- call reada(weightcard,'WTORD_NUCL',wtor_d_nucl,1.0D0)
- call reada(weightcard,'WCORR_NUCL',wcorr_nucl,1.0D0)
- call reada(weightcard,'WCORR3_NUCL',wcorr3_nucl,1.0D0)
+ call reada(weightcard,'WVDWPP_NUCL',wvdwpp_nucl,0.0D0)
+ call reada(weightcard,'WELPP',welpp,0.0d0)
+ call reada(weightcard,'WVDWPSB',wvdwpsb,0.0d0)
+ call reada(weightcard,'WELPSB',welpsb,0.0D0)
+ call reada(weightcard,'WVDWSB',wvdwsb,0.0d0)
+ call reada(weightcard,'WELSB',welsb,0.0D0)
+ call reada(weightcard,'WBOND_NUCL',wbond_nucl,0.0D0)
+ call reada(weightcard,'WANG_NUCL',wang_nucl,0.0D0)
+ call reada(weightcard,'WSBLOC',wsbloc,0.0D0)
+ call reada(weightcard,'WTOR_NUCL',wtor_nucl,0.0D0)
+ call reada(weightcard,'WTORD_NUCL',wtor_d_nucl,0.0D0)
+ call reada(weightcard,'WCORR_NUCL',wcorr_nucl,0.0D0)
+ call reada(weightcard,'WCORR3_NUCL',wcorr3_nucl,0.0D0)
call reada(weightcard,'WBOND',wbond,1.0D0)
call reada(weightcard,'WTOR',wtor,1.0D0)
call reada(weightcard,'WTORD',wtor_d,1.0D0)
call reada(weightcard,'CUTOFF',cutoff_corr,7.0d0)
call reada(weightcard,'DELT_CORR',delt_corr,0.5d0)
call reada(weightcard,'TEMP0',temp0,300.0d0)
- call reada(weightcard,'WSCBASE',wscbase,1.0D0)
+ call reada(weightcard,'WSCBASE',wscbase,0.0D0)
if (index(weightcard,'SOFT').gt.0) ipot=6
- call reada(weightcard,'WBOND_NUCL',wbond_nucl,1.0D0)
+ call reada(weightcard,'WBOND_NUCL',wbond_nucl,0.0D0)
call reada(weightcard,'WCATCAT',wcatcat,0.0d0)
call reada(weightcard,'WCATPROT',wcatprot,0.0d0)
call reada(weightcard,'WPEPBASE',wpepbase,1.0d0)
- call reada(weightcard,'WSCPHO',wscpho,1.0d0)
- call reada(weightcard,'WPEPPHO',wpeppho,1.0d0)
+ call reada(weightcard,'WSCPHO',wscpho,0.0d0)
+ call reada(weightcard,'WPEPPHO',wpeppho,0.0d0)
! 12/1/95 Added weight for the multi-body term WCORR
call reada(weightcard,'WCORRH',wcorr,1.0D0)
if (ndih_constr.gt.0) then
allocate(idih_constr(ndih_constr),idih_nconstr(ndih_constr)) !(maxdih_constr)
allocate(phi0(ndih_constr),drange(ndih_constr)) !(maxdih_constr)
+ allocate(ftors(ndih_constr)) !(maxdih_constr)
- read (inp,*) ftors
- read (inp,*) (idih_constr(i),phi0(i),drange(i),i=1,ndih_constr)
+! read (inp,*) ftors
+ read (inp,*) (idih_constr(i),phi0(i),drange(i),ftors(i), &
+ i=1,ndih_constr)
if(me.eq.king.or..not.out1file)then
write (iout,*) &
'There are',ndih_constr,' constraints on phi angles.'
do i=1,ndih_constr
- write (iout,'(i5,2f8.3)') idih_constr(i),phi0(i),drange(i)
+ write (iout,'(i5,3f8.3)') idih_constr(i),phi0(i),drange(i), &
+ ftors(i)
enddo
endif
do i=1,ndih_constr
phi0(i)=deg2rad*phi0(i)
drange(i)=deg2rad*drange(i)
enddo
- if(me.eq.king.or..not.out1file) &
- write (iout,*) 'FTORS',ftors
+! if(me.eq.king.or..not.out1file) &
+! write (iout,*) 'FTORS',ftors
do i=1,ndih_constr
ii = idih_constr(i)
phibound(1,ii) = phi0(i)-drange(i)
((c(l,k+nres),l=1,3),k=nnt,nct)
write (iout,*) "Exit READ_CART"
write (iout,'(8f10.5)') &
- ((c(l,k),l=1,3),k=1,nres),&
+ ((c(l,k),l=1,3),k=1,nres)
+ write (iout,'(8f10.5)') &
((c(l,k+nres),l=1,3),k=nnt,nct)
call int_from_cart1(.true.)
write (iout,*) "Finish INT_TO_CART"
omeg(i)=-120d0*deg2rad
if (itype(i,1).le.0) omeg(i)=-omeg(i)
enddo
+ call chainbuild
else
if(me.eq.king.or..not.out1file) &
write (iout,'(a)') 'Random-generated initial geometry.'