weights_(41)=wcatcat
weights_(42)=wcatprot
weights_(46)=wscbase
- weights_(47)=wscpho
- weights_(48)=wpeppho
+ weights_(47)=wpepbase
+ weights_(48)=wscpho
+ weights_(49)=wpeppho
! wcatcat= weights(41)
! wcatprot=weights(42)
wcatcat= weights(41)
wcatprot=weights(42)
wscbase=weights(46)
- wscpho=weights(47)
- wpeppho=weights(48)
+ wpepbase=weights(47)
+ wscpho=weights(48)
+ wpeppho=weights(49)
+! welpsb=weights(28)*fact(1)
+!
+! wcorr_nucl= weights(37)*fact(1)
+! wcorr3_nucl=weights(38)*fact(2)
+! wtor_nucl= weights(35)*fact(1)
+! wtor_d_nucl=weights(36)*fact(2)
+
endif
time_Bcast=time_Bcast+MPI_Wtime()-time00
time_Bcastw=time_Bcastw+MPI_Wtime()-time00
epeppho=0.0
endif
! call ecatcat(ecationcation)
-! print *,"after ebend", ebe_nucl
+! print *,"after ebend", wtor_nucl
#ifdef TIMING
time_enecalc=time_enecalc+MPI_Wtime()-time00
#endif
wtor=weights(13)*fact(1)
wtor_d=weights(14)*fact(2)
wsccor=weights(21)*fact(1)
-
+ welpsb=weights(28)*fact(1)
+ wcorr_nucl= weights(37)*fact(1)
+ wcorr3_nucl=weights(38)*fact(2)
+ wtor_nucl= weights(35)*fact(1)
+ wtor_d_nucl=weights(36)*fact(2)
+ wpepbase=weights(47)*fact(1)
return
end subroutine rescale_weights
!-----------------------------------------------------------------------------
#endif
#else
if (i.gt. nnt+2 .and. i.lt.nct+2) then
+! write(iout,*) "i,",molnum(i)
+! print *, "i,",molnum(i),i,itype(i-2,1)
+ if (molnum(i).eq.1) then
iti = itype2loc(itype(i-2,1))
else
iti=nloctyp
endif
+ else
+ iti=nloctyp
+ endif
!c write (iout,*) "i",i-1," itype",itype(i-2)," iti",iti
!c if (i.gt. iatel_s+1 .and. i.lt.iatel_e+4) then
if (i.gt. nnt+1 .and. i.lt.nct+1) then
! if (i.gt. iatel_s+1 .and. i.lt.iatel_e+4) then
if (i.gt. nnt+1 .and. i.lt.nct+1) then
if (itype(i-1,1).eq.0) then
- iti1=ntortyp+1
+ iti1=nloctyp
elseif (itype(i-1,1).le.ntyp) then
iti1 = itype2loc(itype(i-1,1))
else
integer :: i,j
if(nres.lt.100) then
- maxconts=nres
+ maxconts=10*nres
elseif(nres.lt.200) then
- maxconts=0.8*nres ! Max. number of contacts per residue
+ maxconts=10*nres ! Max. number of contacts per residue
else
- maxconts=0.6*nres ! (maxconts=maxres/4)
+ maxconts=10*nres ! (maxconts=maxres/4)
endif
maxcont=12*nres ! Max. number of SC contacts
maxvar=6*nres ! Max. number of variables
enddo
! IF ( (wcorr_nucl.gt.0.0d0.or.wcorr3_nucl.gt.0.0d0) .and.
IF ( j.gt.i+1 .and.&
- num_conti.le.maxconts) THEN
+ num_conti.le.maxcont) THEN
!C
!C Calculate the contact function. The ith column of the array JCONT will
!C contain the numbers of atoms that make contacts with the atom I (of numbers
!C greater than I). The arrays FACONT and GACONT will contain the values of
!C the contact function and its derivative.
- r0ij=2.20D0*sigma(itypi,itypj)
+ r0ij=2.20D0*sigma_nucl(itypi,itypj)
!c write (2,*) "ij",i,j," rij",1.0d0/rij," r0ij",r0ij
call gcont(rij,r0ij,1.0D0,0.2d0/r0ij,fcont,fprimcont)
!c write (2,*) "fcont",fcont
if (num_conti.gt.maxconts) then
write (iout,*) 'WARNING - max. # of contacts exceeded;',&
- ' will skip next contacts for this conf.'
+ ' will skip next contacts for this conf.',maxconts
else
jcont_hb(num_conti,i)=j
!c write (iout,*) "num_conti",num_conti,